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

C28H26FNO3 — CID 42854562

IUPACbenzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)CC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C28H26FNO3/c1-19-8-10-21(11-9-19)17-30-20(2)27(28(32)33-18-22-6-4-3-5-7-22)25(16-26(30)31)23-12-14-24(29)15-13-23/h3-15,25H,16-18H2,1-2H3
InChIKeySXLNQJZPCCKQSW-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.67
Rot. Bonds6

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

benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854562) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854562
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Namebenzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)CC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C28H26FNO3/c1-19-8-10-21(11-9-19)17-30-20(2)27(28(32)33-18-22-6-4-3-5-7-22)25(16-26(30)31)23-12-14-24(29)15-13-23/h3-15,25H,16-18H2,1-2H3
InChIKeySXLNQJZPCCKQSW-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
benzyl 4-(4-chlorophenyl)-1-(cyclopropylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694361
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117
benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854547
benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694448
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
propan-2-yl 1-[(3,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049256
benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide
CID 130237926
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854562) is benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)CC(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is SXLNQJZPCCKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-19-8-10-21(11-9-19)17-30-20(2)27(28(32)33-18-22-6-4-3-5-7-22)25(16-26(30)31)23-12-14-24(29)15-13-23/h3-15,25H,16-18H2,1-2H3.
What are the key properties of benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).