4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid

C34H40F2O4 — CID 143788840

About 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid

4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid (PubChem CID 143788840) has the molecular formula C34H40F2O4 and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
• PubChem CID: 143788840
• Molecular Formula: C34H40F2O4
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.29
• IUPAC Name: 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
• SMILES: CCCC(C)(C)Cc1cc(COc2cccc(C(CC(=O)O)CC3CC3)c2F)ccc1-c1cc(OC)ccc1F
• InChI: InChI=1S/C34H40F2O4/c1-5-15-34(2,3)20-25-17-23(11-13-27(25)29-19-26(39-4)12-14-30(29)35)21-40-31-8-6-7-28(33(31)36)24(18-32(37)38)16-22-9-10-22/h6-8,11-14,17,19,22,24H,5,9-10,15-16,18,20-21H2,1-4H3,(H,37,38)
• InChIKey: KDHPWISKORTYQM-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid?

The IUPAC name of 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid (CID 143788840) is 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid.

What is the SMILES notation for 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid?

The canonical SMILES for 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid is CCCC(C)(C)Cc1cc(COc2cccc(C(CC(=O)O)CC3CC3)c2F)ccc1-c1cc(OC)ccc1F.

What is the InChIKey of 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid?

The InChIKey is KDHPWISKORTYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2O4/c1-5-15-34(2,3)20-25-17-23(11-13-27(25)29-19-26(39-4)12-14-30(29)35)21-40-31-8-6-7-28(33(31)36)24(18-32(37)38)16-22-9-10-22/h6-8,11-14,17,19,22,24H,5,9-10,15-16,18,20-21H2,1-4H3,(H,37,38).

What are the key properties of 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid?

4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid has a molecular weight of 550.69 g/mol, XLogP of 8.95, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid is sourced from PubChem (CID 143788840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).