2-(2-((3-Nitrobenzyl)carbamoyl)-4-cyano-5-fluorophenoxy)acetic acid
PubChem CID
18468166
Structure
Molecular Formula
Synonyms
- CHEMBL241367
- SCHEMBL5462424
- VCRJGDMIXXMMSM-UHFFFAOYSA-N
- BDBM50222613
- [4-Cyano-5-fluoro-2-(3-nitro-benzylcarbamoyl)-phenoxy]-acetic acid
Molecular Weight
373.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-04
- Modify:2024-12-28
Chemical Structure Depiction
2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H12FN3O6/c18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
VCRJGDMIXXMMSM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=CC(=C1)[N+](=O)[O-])CNC(=O)C2=C(C=C(C(=C2)C#N)F)OCC(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C17H12FN3O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
373.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
373.07101327 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
373.07101327 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
145Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
616
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2010.01.29)
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VCRJGDMIXXMMSM-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-(2-((3-nitrobenzyl)carbamoyl)-4-cyano-5-fluorophenoxy)acetic acidhttps://pharos.nih.gov/ligands/43LSRCV1NRZV
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389586057https://pubchem.ncbi.nlm.nih.gov/substance/389586057
CONTENTS