4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

C31H28F2N4O3 — CID 158672224

About 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (PubChem CID 158672224) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• PubChem CID: 158672224
• Molecular Formula: C31H28F2N4O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• SMILES: CCOc1cc2ncc(C#N)c(Nc3cc(F)c(Oc4ccccc4)c(F)c3)c2cc1CC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H28F2N4O3/c1-4-39-29-17-28-25(14-20(29)13-23(38)9-8-12-37(2)3)30(21(18-34)19-35-28)36-22-15-26(32)31(27(33)16-22)40-24-10-6-5-7-11-24/h5-11,14-17,19H,4,12-13H2,1-3H3,(H,35,36)/b9-8+
• InChIKey: ROQJXBMJDRUGGB-CMDGGOBGSA-N
• XLogP: 6.55
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (CID 158672224) is 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3cc(F)c(Oc4ccccc4)c(F)c3)c2cc1CC(=O)/C=C/CN(C)C.

What is the InChIKey of 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The InChIKey is ROQJXBMJDRUGGB-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-4-39-29-17-28-25(14-20(29)13-23(38)9-8-12-37(2)3)30(21(18-34)19-35-28)36-22-15-26(32)31(27(33)16-22)40-24-10-6-5-7-11-24/h5-11,14-17,19H,4,12-13H2,1-3H3,(H,35,36)/b9-8+.

What are the key properties of 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile has a molecular weight of 542.59 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluoro-4-phenoxyanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 158672224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).