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

C26H27F2NO3 — CID 42854725

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

prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854725) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42854725
• Molecular Formula: C26H27F2NO3
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.20
• IUPAC Name: prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H27F2NO3/c1-5-12-32-26(31)25-17(4)29(15-18-6-11-22(27)23(28)13-18)24(30)14-21(25)20-9-7-19(8-10-20)16(2)3/h5-11,13,16,21H,1,12,14-15H2,2-4H3
• InChIKey: OSLXBZMSBILDON-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	5.61
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 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate (CID 42854725) is prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1ccc(C(C)C)cc1.

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

The InChIKey is OSLXBZMSBILDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3/c1-5-12-32-26(31)25-17(4)29(15-18-6-11-22(27)23(28)13-18)24(30)14-21(25)20-9-7-19(8-10-20)16(2)3/h5-11,13,16,21H,1,12,14-15H2,2-4H3.

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

prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).