5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one

C35H32F4O4 — CID 91576670

About 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one

5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one (PubChem CID 91576670) has the molecular formula C35H32F4O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one.

Molecular Properties

• Compound Name: 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one
• PubChem CID: 91576670
• Molecular Formula: C35H32F4O4
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.22
• IUPAC Name: 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one
• SMILES: COc1c(OCC(=O)CCCC2=CCCC2)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C35H32F4O4/c1-42-35-27(10-5-11-32(35)43-20-26(40)9-4-8-21-6-2-3-7-21)28-16-23(22-12-14-24(36)15-13-22)17-29(28)34(41)33-30(38)18-25(37)19-31(33)39/h5-6,10-15,17-19,23,28H,2-4,7-9,16,20H2,1H3
• InChIKey: TVDSAMGDIBZEEP-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one?

The IUPAC name of 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one (CID 91576670) is 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one.

What is the SMILES notation for 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one?

The canonical SMILES for 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one is COc1c(OCC(=O)CCCC2=CCCC2)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F.

What is the InChIKey of 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one?

The InChIKey is TVDSAMGDIBZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4O4/c1-42-35-27(10-5-11-32(35)43-20-26(40)9-4-8-21-6-2-3-7-21)28-16-23(22-12-14-24(36)15-13-22)17-29(28)34(41)33-30(38)18-25(37)19-31(33)39/h5-6,10-15,17-19,23,28H,2-4,7-9,16,20H2,1H3.

What are the key properties of 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one?

5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one has a molecular weight of 592.63 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one is sourced from PubChem (CID 91576670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).