4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid

C19H18FNO2 — CID 67659689

IUPAC4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
SMILESCCCCCc1c(C(=O)O)ccc(-c2ccc(C#N)cc2)c1F
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-16-17(19(22)23)11-10-15(18(16)20)14-8-6-13(12-21)7-9-14/h6-11H,2-5H2,1H3,(H,22,23)
InChIKeyMZUJMUMTQJOUJY-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.80
Rot. Bonds6

About 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid

4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid (PubChem CID 67659689) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
PubChem CID67659689
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
SMILESCCCCCc1c(C(=O)O)ccc(-c2ccc(C#N)cc2)c1F
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-16-17(19(22)23)11-10-15(18(16)20)14-8-6-13(12-21)7-9-14/h6-11H,2-5H2,1H3,(H,22,23)
InChIKeyMZUJMUMTQJOUJY-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'}

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Related Compounds

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
3-fluoro-2-pentylbenzoic acid
CID 173336327
4-(2-pentylphenyl)benzonitrile
CID 69050973
4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile
CID 175235534
4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
CID 67711004
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-butyl-4-phenyl-3-sulfamoylbenzoic acid
CID 174756984

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid?
The IUPAC name of 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid (CID 67659689) is 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid?
The canonical SMILES for 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid is CCCCCc1c(C(=O)O)ccc(-c2ccc(C#N)cc2)c1F.
What is the InChIKey of 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid?
The InChIKey is MZUJMUMTQJOUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-3-4-5-16-17(19(22)23)11-10-15(18(16)20)14-8-6-13(12-21)7-9-14/h6-11H,2-5H2,1H3,(H,22,23).
What are the key properties of 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid?
4-(4-cyanophenyl)-3-fluoro-2-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 4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid is sourced from PubChem (CID 67659689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).