(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid

C27H31FO3 — CID 134465820

About (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid (PubChem CID 134465820) has the molecular formula C27H31FO3 and a molecular weight of 422.54 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid
• PubChem CID: 134465820
• Molecular Formula: C27H31FO3
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.23
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(C2CCC(/C=C/c3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C27H31FO3/c1-31-23-13-14-26(28)25(16-23)21-9-7-18(8-10-21)5-6-19-3-2-4-22(15-19)24(17-27(29)30)20-11-12-20/h2-6,13-16,18,20-21,24H,7-12,17H2,1H3,(H,29,30)/b6-5+/t18?,21?,24-/m0/s1
• InChIKey: MOWHNANQQYPGSK-DXNVWMCTSA-N
• XLogP: 6.79
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid (CID 134465820) is (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid is COc1ccc(F)c(C2CCC(/C=C/c3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid?

The InChIKey is MOWHNANQQYPGSK-DXNVWMCTSA-N. The full InChI is InChI=1S/C27H31FO3/c1-31-23-13-14-26(28)25(16-23)21-9-7-18(8-10-21)5-6-19-3-2-4-22(15-19)24(17-27(29)30)20-11-12-20/h2-6,13-16,18,20-21,24H,7-12,17H2,1H3,(H,29,30)/b6-5+/t18?,21?,24-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid has a molecular weight of 422.54 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid is sourced from PubChem (CID 134465820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).