7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C25H35F2NO4 — CID 146327399

About 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 146327399) has the molecular formula C25H35F2NO4 and a molecular weight of 451.55 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
• PubChem CID: 146327399
• Molecular Formula: C25H35F2NO4
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.25
• IUPAC Name: 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
• SMILES: Cc1ccc(CCCCC/C=C\C2CC(F)(F)C(=O)N2CCCCCCC(=O)O)cc1O
• InChI: InChI=1S/C25H35F2NO4/c1-19-14-15-20(17-22(19)29)11-7-3-2-4-8-12-21-18-25(26,27)24(32)28(21)16-10-6-5-9-13-23(30)31/h8,12,14-15,17,21,29H,2-7,9-11,13,16,18H2,1H3,(H,30,31)/b12-8-
• InChIKey: KUBSCATYOXMMLQ-WQLSENKSSA-N
• XLogP: 5.63
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?

The IUPAC name of 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 146327399) is 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

What is the SMILES notation for 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?

The canonical SMILES for 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is Cc1ccc(CCCCC/C=C\C2CC(F)(F)C(=O)N2CCCCCCC(=O)O)cc1O.

What is the InChIKey of 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?

The InChIKey is KUBSCATYOXMMLQ-WQLSENKSSA-N. The full InChI is InChI=1S/C25H35F2NO4/c1-19-14-15-20(17-22(19)29)11-7-3-2-4-8-12-21-18-25(26,27)24(32)28(21)16-10-6-5-9-13-23(30)31/h8,12,14-15,17,21,29H,2-7,9-11,13,16,18H2,1H3,(H,30,31)/b12-8-.

What are the key properties of 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?

7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 451.55 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 146327399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).