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

C23H22ClNO3 — CID 42854551

IUPACbenzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C23H22ClNO3/c1-3-13-25-16(2)22(23(27)28-15-17-7-5-4-6-8-17)20(14-21(25)26)18-9-11-19(24)12-10-18/h3-12,20H,1,13-15H2,2H3
InChIKeySWGVTBPHHVUUGH-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.86
Rot. Bonds6

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

benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854551) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
PubChem CID42854551
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Namebenzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C23H22ClNO3/c1-3-13-25-16(2)22(23(27)28-15-17-7-5-4-6-8-17)20(14-21(25)26)18-9-11-19(24)12-10-18/h3-12,20H,1,13-15H2,2H3
InChIKeySWGVTBPHHVUUGH-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.86
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-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate (CID 42854551) is benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate is C=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is SWGVTBPHHVUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-3-13-25-16(2)22(23(27)28-15-17-7-5-4-6-8-17)20(14-21(25)26)18-9-11-19(24)12-10-18/h3-12,20H,1,13-15H2,2H3.
What are the key properties of benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 4.86, 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-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).