(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane

C59H70F2O10 — CID 161258805

About (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane

(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane (PubChem CID 161258805) has the molecular formula C59H70F2O10 and a molecular weight of 977.19 g/mol. Its IUPAC name is (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane.

Molecular Properties

• Compound Name: (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
• PubChem CID: 161258805
• Molecular Formula: C59H70F2O10
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.49
• IUPAC Name: (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
• SMILES: C.CCCCOc1cc(COc2cccc([C@@H](CC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.CCCCOc1cc(COc2cccc([C@H](CC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F
• InChI: InChI=1S/2C29H33FO5.CH4/c2*1-4-6-14-34-28-15-20(10-12-25(28)26-18-23(33-3)11-13-27(26)30)19-35-24-9-7-8-22(16-24)21(5-2)17-29(31)32;/h2*7-13,15-16,18,21H,4-6,14,17,19H2,1-3H3,(H,31,32);1H4/t2*21-;/m10./s1
• InChIKey: VCGXNRLLAVGMNR-ZACMMHJFSA-N
• XLogP: 15.09
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane?

The IUPAC name of (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane (CID 161258805) is (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane.

What is the SMILES notation for (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane?

The canonical SMILES for (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane is C.CCCCOc1cc(COc2cccc([C@@H](CC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.CCCCOc1cc(COc2cccc([C@H](CC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.

What is the InChIKey of (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane?

The InChIKey is VCGXNRLLAVGMNR-ZACMMHJFSA-N. The full InChI is InChI=1S/2C29H33FO5.CH4/c2*1-4-6-14-34-28-15-20(10-12-25(28)26-18-23(33-3)11-13-27(26)30)19-35-24-9-7-8-22(16-24)21(5-2)17-29(31)32;/h2*7-13,15-16,18,21H,4-6,14,17,19H2,1-3H3,(H,31,32);1H4/t2*21-;/m10./s1.

What are the key properties of (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane?

(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane has a molecular weight of 977.19 g/mol, XLogP of 15.09, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane is sourced from PubChem (CID 161258805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).