(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid

C29H31FO6 — CID 25261789

About (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 25261789) has the molecular formula C29H31FO6 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
• PubChem CID: 25261789
• Molecular Formula: C29H31FO6
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](C)CC(=O)O)c3)cc2OC2CCCCO2)c1
• InChI: InChI=1S/C29H31FO6/c1-19(14-28(31)32)21-6-5-7-23(16-21)35-18-20-9-11-24(25-17-22(33-2)10-12-26(25)30)27(15-20)36-29-8-3-4-13-34-29/h5-7,9-12,15-17,19,29H,3-4,8,13-14,18H2,1-2H3,(H,31,32)/t19-,29?/m0/s1
• InChIKey: JMILEXCUSYARCK-KCHZNAQISA-N
• XLogP: 6.56
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid?

The IUPAC name of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid (CID 25261789) is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid.

What is the SMILES notation for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid?

The canonical SMILES for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](C)CC(=O)O)c3)cc2OC2CCCCO2)c1.

What is the InChIKey of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid?

The InChIKey is JMILEXCUSYARCK-KCHZNAQISA-N. The full InChI is InChI=1S/C29H31FO6/c1-19(14-28(31)32)21-6-5-7-23(16-21)35-18-20-9-11-24(25-17-22(33-2)10-12-26(25)30)27(15-20)36-29-8-3-4-13-34-29/h5-7,9-12,15-17,19,29H,3-4,8,13-14,18H2,1-2H3,(H,31,32)/t19-,29?/m0/s1.

What are the key properties of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid?

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 494.56 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 25261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).