benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C29H29NO4 — CID 42854146

IUPACbenzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(CN2C(=O)CC(c3cccc(C)c3)C(C(=O)OCc3ccccc3)=C2C)cc1
InChIInChI=1S/C29H29NO4/c1-20-8-7-11-24(16-20)26-17-27(31)30(18-22-12-14-25(33-3)15-13-22)21(2)28(26)29(32)34-19-23-9-5-4-6-10-23/h4-16,26H,17-19H2,1-3H3
InChIKeyQDQVECVOSNGAEQ-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.54
Rot. Bonds7

About benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854146) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854146
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Namebenzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(CN2C(=O)CC(c3cccc(C)c3)C(C(=O)OCc3ccccc3)=C2C)cc1
InChIInChI=1S/C29H29NO4/c1-20-8-7-11-24(16-20)26-17-27(31)30(18-22-12-14-25(33-3)15-13-22)21(2)28(26)29(32)34-19-23-9-5-4-6-10-23/h4-16,26H,17-19H2,1-3H3
InChIKeyQDQVECVOSNGAEQ-UHFFFAOYSA-N
XLogP5.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
prop-2-enyl 4-(3-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854673
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854375
ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854145
ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662701
ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854070
benzyl 4-(4-chlorophenyl)-1-(cyclopropylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694361
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854146) is benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccc(CN2C(=O)CC(c3cccc(C)c3)C(C(=O)OCc3ccccc3)=C2C)cc1.
What is the InChIKey of benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QDQVECVOSNGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-20-8-7-11-24(16-20)26-17-27(31)30(18-22-12-14-25(33-3)15-13-22)21(2)28(26)29(32)34-19-23-9-5-4-6-10-23/h4-16,26H,17-19H2,1-3H3.
What are the key properties of benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).