[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H26Cl3NO3 — CID 51707037

IUPAC[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H26Cl3NO3/c1-4-14(2)34-27(33)24-15(3)31-22-12-18(16-5-8-19(28)9-6-16)13-23(32)26(22)25(24)17-7-10-20(29)21(30)11-17/h5-11,14,18,25,31H,4,12-13H2,1-3H3/t14-,18-,25+/m1/s1
InChIKeyPVTKLYMWOWPFFV-NXTRLVNHSA-N
MW518.87 g/mol
LogP7.35
Rot. Bonds5

About [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51707037) has the molecular formula C27H26Cl3NO3 and a molecular weight of 518.87 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51707037
Molecular FormulaC27H26Cl3NO3
Molecular Weight518.87 g/mol
Exact Mass517.10
IUPAC Name[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H26Cl3NO3/c1-4-14(2)34-27(33)24-15(3)31-22-12-18(16-5-8-19(28)9-6-16)13-23(32)26(22)25(24)17-7-10-20(29)21(30)11-17/h5-11,14,18,25,31H,4,12-13H2,1-3H3/t14-,18-,25+/m1/s1
InChIKeyPVTKLYMWOWPFFV-NXTRLVNHSA-N
XLogP7.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359658
methyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110584
[(2R)-butan-2-yl] (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667203
[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399341
[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 6548497
[(2S)-butan-2-yl] (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707045
propan-2-yl (4R,7S)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098883
[(2R)-butan-2-yl] (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707042
[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707030
[(2R)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51375617
[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994846
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117700

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51707037) is [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PVTKLYMWOWPFFV-NXTRLVNHSA-N. The full InChI is InChI=1S/C27H26Cl3NO3/c1-4-14(2)34-27(33)24-15(3)31-22-12-18(16-5-8-19(28)9-6-16)13-23(32)26(22)25(24)17-7-10-20(29)21(30)11-17/h5-11,14,18,25,31H,4,12-13H2,1-3H3/t14-,18-,25+/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 518.87 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51707037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).