(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C25H26FN3O — CID 50865313

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50865313) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• PubChem CID: 50865313
• Molecular Formula: C25H26FN3O
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.21
• IUPAC Name: (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc21
• InChI: InChI=1S/C25H26FN3O/c1-15-7-8-22(16(2)9-15)28-24(30)19(14-27)10-18-11-20-17(3)13-25(4,5)29(6)23(20)12-21(18)26/h7-13H,1-6H3,(H,28,30)/b19-10+
• InChIKey: WLQXUYZQJIXXFH-VXLYETTFSA-N
• XLogP: 5.62
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 50865313) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is CC1=CC(C)(C)N(C)c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc21.

What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The InChIKey is WLQXUYZQJIXXFH-VXLYETTFSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-15-7-8-22(16(2)9-15)28-24(30)19(14-27)10-18-11-20-17(3)13-25(4,5)29(6)23(20)12-21(18)26/h7-13H,1-6H3,(H,28,30)/b19-10+.

What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 403.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50865313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).