1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one

C29H24F4O5 — CID 91566782

About 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one

1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one (PubChem CID 91566782) has the molecular formula C29H24F4O5 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
• PubChem CID: 91566782
• Molecular Formula: C29H24F4O5
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
• SMILES: COc1c(OCC(C)=O)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1cc(F)c(F)c(OC)c1F
• InChI: InChI=1S/C29H24F4O5/c1-15(34)14-38-24-6-4-5-19(28(24)36-2)20-11-17(16-7-9-18(30)10-8-16)12-21(20)27(35)22-13-23(31)26(33)29(37-3)25(22)32/h4-10,12-13,17,20H,11,14H2,1-3H3
• InChIKey: LYLLCGKVBWMTAK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one?

The IUPAC name of 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one (CID 91566782) is 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one.

What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one?

The canonical SMILES for 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one is COc1c(OCC(C)=O)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1cc(F)c(F)c(OC)c1F.

What is the InChIKey of 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one?

The InChIKey is LYLLCGKVBWMTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4O5/c1-15(34)14-38-24-6-4-5-19(28(24)36-2)20-11-17(16-7-9-18(30)10-8-16)12-21(20)27(35)22-13-23(31)26(33)29(37-3)25(22)32/h4-10,12-13,17,20H,11,14H2,1-3H3.

What are the key properties of 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one?

1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one has a molecular weight of 528.50 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one is sourced from PubChem (CID 91566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).