tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C25H28ClNO4 — CID 93332150

IUPACtert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)C(C(=O)OC(C)(C)C)=C2C)cc1
InChIInChI=1S/C25H28ClNO4/c1-16-23(24(29)31-25(2,3)4)20(19-8-6-7-9-21(19)26)14-22(28)27(16)15-17-10-12-18(30-5)13-11-17/h6-13,20H,14-15H2,1-5H3/t20-/m0/s1
InChIKeyBQAPXGZMJUIBTO-FQEVSTJZSA-N
MW441.96 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 93332150) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID93332150
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Nametert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)C(C(=O)OC(C)(C)C)=C2C)cc1
InChIInChI=1S/C25H28ClNO4/c1-16-23(24(29)31-25(2,3)4)20(19-8-6-7-9-21(19)26)14-22(28)27(16)15-17-10-12-18(30-5)13-11-17/h6-13,20H,14-15H2,1-5H3/t20-/m0/s1
InChIKeyBQAPXGZMJUIBTO-FQEVSTJZSA-N
XLogP5.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453
benzyl 4-(2-chlorophenyl)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854119
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854607
ethyl 4-(2-chlorophenyl)-1-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4535044
(4-methoxyphenyl)methyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412563
(4-methoxyphenyl)methyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312514
propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332089
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854155
prop-2-enyl 4-(2,5-dimethoxyphenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854710

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 93332150) is tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)C(C(=O)OC(C)(C)C)=C2C)cc1.
What is the InChIKey of tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BQAPXGZMJUIBTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-16-23(24(29)31-25(2,3)4)20(19-8-6-7-9-21(19)26)14-22(28)27(16)15-17-10-12-18(30-5)13-11-17/h6-13,20H,14-15H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93332150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).