2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol
PubChem CID
108031
Structure
Molecular Formula
Synonyms
- HSDB 7210
- 2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol
- 204133-10-8
- CHEMBL3191144
- DTXSID90861046
Molecular Weight
528.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
DYLGFOYVTXJFJP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H32Cl3NO
Computed by PubChem 2.1 (PubChem release 2021.05.07)
204133-10-8
- HSDB 7210
- 2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol
- 204133-10-8
- CHEMBL3191144
- DTXSID90861046
- 2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol
- BCP28460
- NCGC00167490-02
- HSDB 7210; HSDB7210; HSDB-7210 ; Benflumetol
- 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
- 2-dibutylamino-1-[2,7-dichloro-9-(4-chlorobenzylidene)-9h-fluoren-4-yl]-ethanol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
528.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
527.154948 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
527.154948 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
671
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Accession ID
Authors
F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
Instrument
Exploris 240 Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
15 % (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
13.745 min
Precursor m/z
528.1622
Precursor Adduct
[M+H]+
Top 5 Peaks
528.1628 999
510.152 41
License
CC BY-SA
Accession ID
Authors
F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
Instrument
Exploris 240 Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
30 % (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
13.745 min
Precursor m/z
528.1622
Precursor Adduct
[M+H]+
Top 5 Peaks
510.1521 999
528.163 108
454.0902 41
468.1051 32
383.0167 20
License
CC BY-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DYLGFOYVTXJFJP-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSTox2-(Dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-olhttps://comptox.epa.gov/dashboard/DTXSID90861046CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing2-(Dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanolhttp://www.hmdb.ca/metabolites/HMDB0245584
- MassBank Europe
- Springer Nature
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403719926https://pubchem.ncbi.nlm.nih.gov/substance/403719926
CONTENTS