4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile

C30H25ClF2N4O — CID 158337879

About 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile (PubChem CID 158337879) has the molecular formula C30H25ClF2N4O and a molecular weight of 531.01 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile
• PubChem CID: 158337879
• Molecular Formula: C30H25ClF2N4O
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile
• SMILES: Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)Cc1ccc(F)cc1
• InChI: InChI=1S/C30H25ClF2N4O/c1-19-12-29-26(30(22(16-34)17-35-29)36-24-9-10-28(33)27(31)15-24)14-21(19)13-25(38)4-3-11-37(2)18-20-5-7-23(32)8-6-20/h3-10,12,14-15,17H,11,13,18H2,1-2H3,(H,35,36)/b4-3+
• InChIKey: QLMTXOLTMFMDAF-ONEGZZNKSA-N
• XLogP: 6.89
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile?

The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile (CID 158337879) is 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile.

What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile?

The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile is Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)Cc1ccc(F)cc1.

What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile?

The InChIKey is QLMTXOLTMFMDAF-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H25ClF2N4O/c1-19-12-29-26(30(22(16-34)17-35-29)36-24-9-10-28(33)27(31)15-24)14-21(19)13-25(38)4-3-11-37(2)18-20-5-7-23(32)8-6-20/h3-10,12,14-15,17H,11,13,18H2,1-2H3,(H,35,36)/b4-3+.

What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile?

4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile has a molecular weight of 531.01 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile is sourced from PubChem (CID 158337879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).