2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid

C19H18FNO2 — CID 46864040

IUPAC2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-13-6-9-16(19(22)23)17(10-13)14-7-8-15(12-21)18(20)11-14/h6-11H,2-5H2,1H3,(H,22,23)
InChIKeyBDFLUHIKUZHCJC-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid

2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid (PubChem CID 46864040) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
PubChem CID46864040
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-13-6-9-16(19(22)23)17(10-13)14-7-8-15(12-21)18(20)11-14/h6-11H,2-5H2,1H3,(H,22,23)
InChIKeyBDFLUHIKUZHCJC-UHFFFAOYSA-N
XLogP4.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic 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

2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate
CID 46864037
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-cyano-4-hexylbenzoic acid
CID 19979097
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
4-pentyl-2-phenylbenzonitrile
CID 156772995
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid (CID 46864040) is 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid is CCCCCc1ccc(C(=O)O)c(-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid?
The InChIKey is BDFLUHIKUZHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-3-4-5-13-6-9-16(19(22)23)17(10-13)14-7-8-15(12-21)18(20)11-14/h6-11H,2-5H2,1H3,(H,22,23).
What are the key properties of 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid?
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid is sourced from PubChem (CID 46864040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).