benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H21NO3 — CID 118694473

IUPACbenzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(C)c2)CC(=O)N1
InChIInChI=1S/C21H21NO3/c1-14-7-6-10-17(11-14)18-12-19(23)22-15(2)20(18)21(24)25-13-16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,23)
InChIKeyLGPKLXFPJRQDGN-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.62
Rot. Bonds4

About benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 118694473) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID118694473
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namebenzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(C)c2)CC(=O)N1
InChIInChI=1S/C21H21NO3/c1-14-7-6-10-17(11-14)18-12-19(23)22-15(2)20(18)21(24)25-13-16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,23)
InChIKeyLGPKLXFPJRQDGN-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 118694473) is benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc(C)c2)CC(=O)N1.
What is the InChIKey of benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is LGPKLXFPJRQDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-7-6-10-17(11-14)18-12-19(23)22-15(2)20(18)21(24)25-13-16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,23).
What are the key properties of benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 118694473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).