4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid

C32H39FO2 — CID 67897290

IUPAC4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCCCC)cc2F)c1
InChIInChI=1S/C32H39FO2/c1-3-5-7-8-9-11-13-24-14-20-28(26-16-18-27(19-17-26)32(34)35)30(22-24)29-21-15-25(23-31(29)33)12-10-6-4-2/h14-23H,3-13H2,1-2H3,(H,34,35)
InChIKeyPJHIPYXWQLNCLP-UHFFFAOYSA-N
MW474.66 g/mol
LogP9.49
Rot. Bonds14

About 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid

4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid (PubChem CID 67897290) has the molecular formula C32H39FO2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
PubChem CID67897290
Molecular FormulaC32H39FO2
Molecular Weight474.66 g/mol
Exact Mass474.29
IUPAC Name4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCCCC)cc2F)c1
InChIInChI=1S/C32H39FO2/c1-3-5-7-8-9-11-13-24-14-20-28(26-16-18-27(19-17-26)32(34)35)30(22-24)29-21-15-25(23-31(29)33)12-10-6-4-2/h14-23H,3-13H2,1-2H3,(H,34,35)
InChIKeyPJHIPYXWQLNCLP-UHFFFAOYSA-N
XLogP9.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-4-nonylbenzoic acid
CID 57292315
3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155367711
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331671
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid?
The IUPAC name of 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid (CID 67897290) is 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid?
The canonical SMILES for 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCCCC)cc2F)c1.
What is the InChIKey of 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid?
The InChIKey is PJHIPYXWQLNCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FO2/c1-3-5-7-8-9-11-13-24-14-20-28(26-16-18-27(19-17-26)32(34)35)30(22-24)29-21-15-25(23-31(29)33)12-10-6-4-2/h14-23H,3-13H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid?
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid has a molecular weight of 474.66 g/mol, XLogP of 9.49, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid is sourced from PubChem (CID 67897290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).