propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H23BrClNO3 — CID 93291403

IUPACpropan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C23H23BrClNO3/c1-14(2)29-23(28)22-15(3)26(13-16-4-8-18(24)9-5-16)21(27)12-20(22)17-6-10-19(25)11-7-17/h4-11,14,20H,12-13H2,1-3H3/t20-/m1/s1
InChIKeyXAEMRDAXRIZPLD-HXUWFJFHSA-N
MW476.80 g/mol
LogP5.84
Rot. Bonds5

About propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 93291403) has the molecular formula C23H23BrClNO3 and a molecular weight of 476.80 g/mol. Its IUPAC name is propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID93291403
Molecular FormulaC23H23BrClNO3
Molecular Weight476.80 g/mol
Exact Mass475.05
IUPAC Namepropan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C23H23BrClNO3/c1-14(2)29-23(28)22-15(3)26(13-16-4-8-18(24)9-5-16)21(27)12-20(22)17-6-10-19(25)11-7-17/h4-11,14,20H,12-13H2,1-3H3/t20-/m1/s1
InChIKeyXAEMRDAXRIZPLD-HXUWFJFHSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049386
propan-2-yl 1-[(3,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049256
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854789
prop-2-enyl 1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854725
propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396
propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049390
propan-2-yl 6-methyl-2-oxo-4-phenyl-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
CID 42854793
propan-2-yl 1-[(2-cyanophenyl)methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42854297
propan-2-yl 4-(4-tert-butylphenyl)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854790
propan-2-yl 4-(3-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854773
propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332089

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 93291403) is propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XAEMRDAXRIZPLD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23BrClNO3/c1-14(2)29-23(28)22-15(3)26(13-16-4-8-18(24)9-5-16)21(27)12-20(22)17-6-10-19(25)11-7-17/h4-11,14,20H,12-13H2,1-3H3/t20-/m1/s1.
What are the key properties of propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 476.80 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93291403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).