2-[4-(Dimethylamino)phenyl]-4h-Chromen-4-One
PubChem CID
1241435
Structure
Molecular Formula
Synonyms
- 2-[4-(Dimethylamino)phenyl]-4h-Chromen-4-One
- 2-(4-(dimethylamino)phenyl)-4h-chromen-4-one
- 4l0b
- Oprea1_055761
- SCHEMBL2423832
Molecular Weight
265.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-10
- Modify:2024-12-07
Chemical Structure Depiction
2-[4-(dimethylamino)phenyl]chromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H15NO2/c1-18(2)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PCKPYMMHFFXBPF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C17H15NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
265.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
265.110278721 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
265.110278721 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
29.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
394
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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
0
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 2021.10.14)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PCKPYMMHFFXBPF-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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about2-(4-(dimethylamino)phenyl)-4H-chromen-4-onehttps://pharos.nih.gov/ligands/SH4CG5PBZY89
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata2-[4-(dimethylamino)phenyl]-4H-chromen-4-onehttps://www.wikidata.org/wiki/Q27452463
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 404163226https://pubchem.ncbi.nlm.nih.gov/substance/404163226
CONTENTS