(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid

C33H41FO5 — CID 163477253

About (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid (PubChem CID 163477253) has the molecular formula C33H41FO5 and a molecular weight of 536.68 g/mol. Its IUPAC name is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
• PubChem CID: 163477253
• Molecular Formula: C33H41FO5
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
• SMILES: CCCCCCOc1cc(COc2cccc([C@@H](CCCC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F
• InChI: InChI=1S/C33H41FO5/c1-4-6-8-9-18-38-32-19-24(14-16-29(32)30-22-27(37-3)15-17-31(30)34)23-39-28-13-10-12-25(20-28)26(11-7-5-2)21-33(35)36/h10,12-17,19-20,22,26H,4-9,11,18,21,23H2,1-3H3,(H,35,36)/t26-/m0/s1
• InChIKey: CBNAYJFUIRQDOX-SANMLTNESA-N
• XLogP: 8.79
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid?

The IUPAC name of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid (CID 163477253) is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid.

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

The canonical SMILES for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid is CCCCCCOc1cc(COc2cccc([C@@H](CCCC)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.

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

The InChIKey is CBNAYJFUIRQDOX-SANMLTNESA-N. The full InChI is InChI=1S/C33H41FO5/c1-4-6-8-9-18-38-32-19-24(14-16-29(32)30-22-27(37-3)15-17-31(30)34)23-39-28-13-10-12-25(20-28)26(11-7-5-2)21-33(35)36/h10,12-17,19-20,22,26H,4-9,11,18,21,23H2,1-3H3,(H,35,36)/t26-/m0/s1.

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

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid has a molecular weight of 536.68 g/mol, XLogP of 8.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid is sourced from PubChem (CID 163477253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).