2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid

C36H43FO3 — CID 143366141

About 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid

2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (PubChem CID 143366141) has the molecular formula C36H43FO3 and a molecular weight of 542.74 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
• PubChem CID: 143366141
• Molecular Formula: C36H43FO3
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.32
• IUPAC Name: 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
• SMILES: CCC(CC)(c1ccc(C=CCC2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1
• InChI: InChI=1S/C36H43FO3/c1-5-36(6-2,30-15-14-27(25(3)21-30)11-10-20-35(40)18-8-7-9-19-35)31-16-17-32(26(4)22-31)28-12-13-29(24-34(38)39)33(37)23-28/h10-17,21-23,40H,5-9,18-20,24H2,1-4H3,(H,38,39)
• InChIKey: BGQNOIWGEUGCEX-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (CID 143366141) is 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is CCC(CC)(c1ccc(C=CCC2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1.

What is the InChIKey of 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?

The InChIKey is BGQNOIWGEUGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FO3/c1-5-36(6-2,30-15-14-27(25(3)21-30)11-10-20-35(40)18-8-7-9-19-35)31-16-17-32(26(4)22-31)28-12-13-29(24-34(38)39)33(37)23-28/h10-17,21-23,40H,5-9,18-20,24H2,1-4H3,(H,38,39).

What are the key properties of 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?

2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid has a molecular weight of 542.74 g/mol, XLogP of 8.94, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 143366141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).