(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one

C24H24FN3O2 — CID 66961311

About (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one

(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one (PubChem CID 66961311) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
• PubChem CID: 66961311
• Molecular Formula: C24H24FN3O2
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.19
• IUPAC Name: (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
• SMILES: COc1cc(/C=C2\CCN(CCc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24FN3O2/c1-17-15-28(16-26-17)22-8-5-19(14-23(22)30-2)13-20-10-12-27(24(20)29)11-9-18-3-6-21(25)7-4-18/h3-8,13-16H,9-12H2,1-2H3/b20-13+
• InChIKey: METFLOGXSPMHGZ-DEDYPNTBSA-N
• XLogP: 4.19
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one?

The IUPAC name of (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one (CID 66961311) is (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one.

What is the SMILES notation for (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one?

The canonical SMILES for (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one is COc1cc(/C=C2\CCN(CCc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one?

The InChIKey is METFLOGXSPMHGZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-17-15-28(16-26-17)22-8-5-19(14-23(22)30-2)13-20-10-12-27(24(20)29)11-9-18-3-6-21(25)7-4-18/h3-8,13-16H,9-12H2,1-2H3/b20-13+.

What are the key properties of (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one?

(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 405.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 66961311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).