(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid

C34H41FO5 — CID 67431649

About (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid

(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid (PubChem CID 67431649) has the molecular formula C34H41FO5 and a molecular weight of 548.70 g/mol. Its IUPAC name is (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
• PubChem CID: 67431649
• Molecular Formula: C34H41FO5
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.29
• IUPAC Name: (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
• SMILES: CCC1(C[C@@H](CC(=O)O)c2cccc(OCc3ccc(-c4cc(OC)ccc4F)c([C@H](O)C(C)(C)C)c3)c2)CC1
• InChI: InChI=1S/C34H41FO5/c1-6-34(14-15-34)20-24(18-31(36)37)23-8-7-9-26(17-23)40-21-22-10-12-27(29(16-22)32(38)33(2,3)4)28-19-25(39-5)11-13-30(28)35/h7-13,16-17,19,24,32,38H,6,14-15,18,20-21H2,1-5H3,(H,36,37)/t24-,32+/m1/s1
• InChIKey: JVTRYSHXIJSMNB-QNLPTKCRSA-N
• XLogP: 8.30
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?

The IUPAC name of (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid (CID 67431649) is (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid.

What is the SMILES notation for (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?

The canonical SMILES for (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid is CCC1(C[C@@H](CC(=O)O)c2cccc(OCc3ccc(-c4cc(OC)ccc4F)c([C@H](O)C(C)(C)C)c3)c2)CC1.

What is the InChIKey of (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?

The InChIKey is JVTRYSHXIJSMNB-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H41FO5/c1-6-34(14-15-34)20-24(18-31(36)37)23-8-7-9-26(17-23)40-21-22-10-12-27(29(16-22)32(38)33(2,3)4)28-19-25(39-5)11-13-30(28)35/h7-13,16-17,19,24,32,38H,6,14-15,18,20-21H2,1-5H3,(H,36,37)/t24-,32+/m1/s1.

What are the key properties of (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?

(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 548.70 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 67431649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).