4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid

C32H41FO3 — CID 67916140

IUPAC4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOC1(C(=O)O)C=CC(c2ccccc2-c2ccc(CCCCC)cc2F)=CC1
InChIInChI=1S/C32H41FO3/c1-3-5-7-8-9-13-23-36-32(31(34)35)21-19-26(20-22-32)27-15-11-12-16-28(27)29-18-17-25(24-30(29)33)14-10-6-4-2/h11-12,15-21,24H,3-10,13-14,22-23H2,1-2H3,(H,34,35)
InChIKeySEUXRXKYNOWTRT-UHFFFAOYSA-N
MW492.68 g/mol
LogP8.77
Rot. Bonds15

About 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid

4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67916140) has the molecular formula C32H41FO3 and a molecular weight of 492.68 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67916140
Molecular FormulaC32H41FO3
Molecular Weight492.68 g/mol
Exact Mass492.30
IUPAC Name4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOC1(C(=O)O)C=CC(c2ccccc2-c2ccc(CCCCC)cc2F)=CC1
InChIInChI=1S/C32H41FO3/c1-3-5-7-8-9-13-23-36-32(31(34)35)21-19-26(20-22-32)27-15-11-12-16-28(27)29-18-17-25(24-30(29)33)14-10-6-4-2/h11-12,15-21,24H,3-10,13-14,22-23H2,1-2H3,(H,34,35)
InChIKeySEUXRXKYNOWTRT-UHFFFAOYSA-N
XLogP8.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid (CID 67916140) is 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid is CCCCCCCCOC1(C(=O)O)C=CC(c2ccccc2-c2ccc(CCCCC)cc2F)=CC1.
What is the InChIKey of 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SEUXRXKYNOWTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FO3/c1-3-5-7-8-9-13-23-36-32(31(34)35)21-19-26(20-22-32)27-15-11-12-16-28(27)29-18-17-25(24-30(29)33)14-10-6-4-2/h11-12,15-21,24H,3-10,13-14,22-23H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid?
4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 492.68 g/mol, XLogP of 8.77, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-pentylphenyl)phenyl]-1-octoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67916140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).