(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid

C27H32F2O4 — CID 134466109

About (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid

(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid (PubChem CID 134466109) has the molecular formula C27H32F2O4 and a molecular weight of 458.55 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 134466109
• Molecular Formula: C27H32F2O4
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.23
• IUPAC Name: (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(C2CCC(OCc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C27H32F2O4/c1-27(29,26(30)31)25(19-6-7-19)20-5-3-4-17(14-20)16-33-21-10-8-18(9-11-21)23-15-22(32-2)12-13-24(23)28/h3-5,12-15,18-19,21,25H,6-11,16H2,1-2H3,(H,30,31)/t18?,21?,25-,27?/m0/s1
• InChIKey: VAJQSKQNNSLXSW-XDHSKIJVSA-N
• XLogP: 6.38
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid (CID 134466109) is (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(C2CCC(OCc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)CC2)c1.

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

The InChIKey is VAJQSKQNNSLXSW-XDHSKIJVSA-N. The full InChI is InChI=1S/C27H32F2O4/c1-27(29,26(30)31)25(19-6-7-19)20-5-3-4-17(14-20)16-33-21-10-8-18(9-11-21)23-15-22(32-2)12-13-24(23)28/h3-5,12-15,18-19,21,25H,6-11,16H2,1-2H3,(H,30,31)/t18?,21?,25-,27?/m0/s1.

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

(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 134466109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).