[(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate

C24H27ClN2O4 — CID 145007577

About [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate

[(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 145007577) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 145007577
• Molecular Formula: C24H27ClN2O4
• Molecular Weight: 442.94 g/mol
• Exact Mass: 442.17
• IUPAC Name: [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: C=C/C=C(/COC(=O)C1=C(C)N(CC2CCCO2)C(=O)CC1c1ccc(Cl)cc1)N=C
• InChI: InChI=1S/C24H27ClN2O4/c1-4-6-19(26-3)15-31-24(29)23-16(2)27(14-20-7-5-12-30-20)22(28)13-21(23)17-8-10-18(25)11-9-17/h4,6,8-11,20-21H,1,3,5,7,12-15H2,2H3/b19-6-
• InChIKey: QNKBOXYJEISPKU-SWNXQHNESA-N
• XLogP: 4.42
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.94
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate (CID 145007577) is [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate is C=C/C=C(/COC(=O)C1=C(C)N(CC2CCCO2)C(=O)CC1c1ccc(Cl)cc1)N=C.

What is the InChIKey of [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is QNKBOXYJEISPKU-SWNXQHNESA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-6-19(26-3)15-31-24(29)23-16(2)27(14-20-7-5-12-30-20)22(28)13-21(23)17-8-10-18(25)11-9-17/h4,6,8-11,20-21H,1,3,5,7,12-15H2,2H3/b19-6-.

What are the key properties of [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate?

[(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 145007577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).