prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H20ClF2NO3 — CID 42854679

About prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854679) has the molecular formula C23H20ClF2NO3 and a molecular weight of 431.87 g/mol. Its IUPAC name is prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42854679
• Molecular Formula: C23H20ClF2NO3
• Molecular Weight: 431.87 g/mol
• Exact Mass: 431.11
• IUPAC Name: prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1cccc(Cl)c1
• InChI: InChI=1S/C23H20ClF2NO3/c1-3-9-30-23(29)22-14(2)27(13-15-7-8-19(25)20(26)10-15)21(28)12-18(22)16-5-4-6-17(24)11-16/h3-8,10-11,18H,1,9,12-13H2,2H3
• InChIKey: KQOROFYBDOPNFB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.87
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854679) is prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1cccc(Cl)c1.

What is the InChIKey of prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is KQOROFYBDOPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO3/c1-3-9-30-23(29)22-14(2)27(13-15-7-8-19(25)20(26)10-15)21(28)12-18(22)16-5-4-6-17(24)11-16/h3-8,10-11,18H,1,9,12-13H2,2H3.

What are the key properties of prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).