4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid

C20H17F2NO2 — CID 70028025

IUPAC4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid
SMILESCCCC/C=C(/F)c1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1
InChIInChI=1S/C20H17F2NO2/c1-2-3-4-5-17(21)13-6-8-14(9-7-13)18-16(20(24)25)11-10-15(12-23)19(18)22/h5-11H,2-4H2,1H3,(H,24,25)/b17-5+
InChIKeyMDCKJQSZAQATDK-YAXRCOADSA-N
MW341.36 g/mol
LogP5.56
Rot. Bonds6

About 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid

4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid (PubChem CID 70028025) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid
PubChem CID70028025
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid
SMILESCCCC/C=C(/F)c1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1
InChIInChI=1S/C20H17F2NO2/c1-2-3-4-5-17(21)13-6-8-14(9-7-13)18-16(20(24)25)11-10-15(12-23)19(18)22/h5-11H,2-4H2,1H3,(H,24,25)/b17-5+
InChIKeyMDCKJQSZAQATDK-YAXRCOADSA-N
XLogP5.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid
CID 54138523
2-[4-[(E)-1,2-difluorohept-1-enyl]phenyl]-3,4-difluorobenzoic acid
CID 22991441
2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid
CID 70027722
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
CID 19933694
4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
CID 67659689
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
4-cyano-3-phenylphthalic acid
CID 151383359
4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
CID 67711004
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
2-cyano-4-hexylbenzoic acid
CID 19979097
3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
CID 70358701

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid?
The IUPAC name of 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid (CID 70028025) is 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid.
What is the SMILES notation for 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid?
The canonical SMILES for 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid is CCCC/C=C(/F)c1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1.
What is the InChIKey of 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid?
The InChIKey is MDCKJQSZAQATDK-YAXRCOADSA-N. The full InChI is InChI=1S/C20H17F2NO2/c1-2-3-4-5-17(21)13-6-8-14(9-7-13)18-16(20(24)25)11-10-15(12-23)19(18)22/h5-11H,2-4H2,1H3,(H,24,25)/b17-5+.
What are the key properties of 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid?
4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid is sourced from PubChem (CID 70028025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).