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

C27H22ClF2NO3 — CID 42854547

IUPACbenzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C27H22ClF2NO3/c1-17-26(27(33)34-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28)14-25(32)31(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3
InChIKeyWYVKNQNXRFKZFK-UHFFFAOYSA-N
MW481.93 g/mol
LogP6.15
Rot. Bonds6

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

benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854547) has the molecular formula C27H22ClF2NO3 and a molecular weight of 481.93 g/mol. Its IUPAC name is benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854547
Molecular FormulaC27H22ClF2NO3
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Namebenzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C27H22ClF2NO3/c1-17-26(27(33)34-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28)14-25(32)31(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3
InChIKeyWYVKNQNXRFKZFK-UHFFFAOYSA-N
XLogP6.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049355
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
CID 42854576
benzyl 4-(2-chlorophenyl)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854119
2-methylpropyl (4R)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291425
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854155
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854607
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049456
propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332089
propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854547) is benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)CC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WYVKNQNXRFKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2NO3/c1-17-26(27(33)34-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28)14-25(32)31(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3.
What are the key properties of benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 481.93 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).