4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid

C34H37F3O4 — CID 148911481

About 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid

4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid (PubChem CID 148911481) has the molecular formula C34H37F3O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
• PubChem CID: 148911481
• Molecular Formula: C34H37F3O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
• SMILES: COc1ccc(F)c(-c2cc(F)c(COc3cc(F)cc(C(CC(=O)O)CC4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C34H37F3O4/c1-34(2)10-4-5-30(34)28-14-23(32(37)18-27(28)29-17-25(40-3)8-9-31(29)36)19-41-26-13-22(12-24(35)16-26)21(15-33(38)39)11-20-6-7-20/h8-9,12-14,16-18,20-21,30H,4-7,10-11,15,19H2,1-3H3,(H,38,39)/t21?,30-/m0/s1
• InChIKey: PISJVXYMDWWWBG-LOGQOBJBSA-N
• XLogP: 9.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?

The IUPAC name of 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid (CID 148911481) is 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid.

What is the SMILES notation for 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?

The canonical SMILES for 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid is COc1ccc(F)c(-c2cc(F)c(COc3cc(F)cc(C(CC(=O)O)CC4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1.

What is the InChIKey of 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?

The InChIKey is PISJVXYMDWWWBG-LOGQOBJBSA-N. The full InChI is InChI=1S/C34H37F3O4/c1-34(2)10-4-5-30(34)28-14-23(32(37)18-27(28)29-17-25(40-3)8-9-31(29)36)19-41-26-13-22(12-24(35)16-26)21(15-33(38)39)11-20-6-7-20/h8-9,12-14,16-18,20-21,30H,4-7,10-11,15,19H2,1-3H3,(H,38,39)/t21?,30-/m0/s1.

What are the key properties of 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?

4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid has a molecular weight of 566.66 g/mol, XLogP of 9.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid is sourced from PubChem (CID 148911481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).