benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C24H24ClNO3 — CID 118694453

IUPACbenzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=C(C)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H24ClNO3/c1-16(2)14-26-17(3)23(24(28)29-15-18-7-5-4-6-8-18)21(13-22(26)27)19-9-11-20(25)12-10-19/h4-12,21H,1,13-15H2,2-3H3
InChIKeyVAHZMMIHCRVLNY-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.25
Rot. Bonds6

About benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 118694453) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID118694453
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Namebenzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=C(C)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H24ClNO3/c1-16(2)14-26-17(3)23(24(28)29-15-18-7-5-4-6-8-18)21(13-22(26)27)19-9-11-20(25)12-10-19/h4-12,21H,1,13-15H2,2-3H3
InChIKeyVAHZMMIHCRVLNY-UHFFFAOYSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 118694453) is benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is C=C(C)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is VAHZMMIHCRVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-16(2)14-26-17(3)23(24(28)29-15-18-7-5-4-6-8-18)21(13-22(26)27)19-9-11-20(25)12-10-19/h4-12,21H,1,13-15H2,2-3H3.
What are the key properties of benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118694453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).