3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid

C32H32F4O3 — CID 76598899

About 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid

3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid (PubChem CID 76598899) has the molecular formula C32H32F4O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
• PubChem CID: 76598899
• Molecular Formula: C32H32F4O3
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c(C3=CCCC3(C)C)c2)c1F
• InChI: InChI=1S/C32H32F4O3/c1-4-20(17-29(37)38)22-7-5-9-28(30(22)34)39-18-19-10-12-23(24(15-19)26-8-6-14-32(26,2)3)25-16-21(31(35)36)11-13-27(25)33/h5,7-13,15-16,20,31H,4,6,14,17-18H2,1-3H3,(H,37,38)
• InChIKey: GRJCJRZRKUEXLU-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid?

The IUPAC name of 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid (CID 76598899) is 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid?

The canonical SMILES for 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c(C3=CCCC3(C)C)c2)c1F.

What is the InChIKey of 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid?

The InChIKey is GRJCJRZRKUEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4O3/c1-4-20(17-29(37)38)22-7-5-9-28(30(22)34)39-18-19-10-12-23(24(15-19)26-8-6-14-32(26,2)3)25-16-21(31(35)36)11-13-27(25)33/h5,7-13,15-16,20,31H,4,6,14,17-18H2,1-3H3,(H,37,38).

What are the key properties of 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid?

3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid has a molecular weight of 540.60 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid is sourced from PubChem (CID 76598899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).