(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide

C25H26FN3O — CID 50869443

About (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide

(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide (PubChem CID 50869443) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
• PubChem CID: 50869443
• Molecular Formula: C25H26FN3O
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.21
• IUPAC Name: (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
• SMILES: CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccccc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H26FN3O/c1-5-11-29-23-14-22(26)18(13-21(23)17(2)15-25(29,3)4)12-19(16-27)24(30)28-20-9-7-6-8-10-20/h6-10,12-15H,5,11H2,1-4H3,(H,28,30)/b19-12+
• InChIKey: ORWNDGLNMRKBHR-XDHOZWIPSA-N
• XLogP: 5.78
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	5.78
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-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide (CID 50869443) is (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide is CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccccc3)cc2C(C)=CC1(C)C.

What is the InChIKey of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide?

The InChIKey is ORWNDGLNMRKBHR-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-5-11-29-23-14-22(26)18(13-21(23)17(2)15-25(29,3)4)12-19(16-27)24(30)28-20-9-7-6-8-10-20/h6-10,12-15H,5,11H2,1-4H3,(H,28,30)/b19-12+.

What are the key properties of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide?

(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide has a molecular weight of 403.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 50869443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).