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

C29H31FO6 — CID 25261789

IUPAC(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](C)CC(=O)O)c3)cc2OC2CCCCO2)c1
InChIInChI=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
InChIKeyJMILEXCUSYARCK-KCHZNAQISA-N
MW494.56 g/mol
LogP6.56
Rot. Bonds10

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 CID25261789
Molecular FormulaC29H31FO6
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](C)CC(=O)O)c3)cc2OC2CCCCO2)c1
InChIInChI=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
InChIKeyJMILEXCUSYARCK-KCHZNAQISA-N
XLogP6.56
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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