benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H30ClNO4 — CID 51399730

IUPACbenzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C32H30ClNO4/c1-3-37-26-15-11-23(12-16-26)30-29(32(36)38-19-21-7-5-4-6-8-21)20(2)34-27-17-24(18-28(35)31(27)30)22-9-13-25(33)14-10-22/h4-16,24,30,34H,3,17-19H2,1-2H3/t24-,30+/m0/s1
InChIKeyWVUNPFLTSNCLQZ-QABMSTFYSA-N
MW528.05 g/mol
LogP6.84
Rot. Bonds7

About benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399730) has the molecular formula C32H30ClNO4 and a molecular weight of 528.05 g/mol. Its IUPAC name is benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51399730
Molecular FormulaC32H30ClNO4
Molecular Weight528.05 g/mol
Exact Mass527.19
IUPAC Namebenzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C32H30ClNO4/c1-3-37-26-15-11-23(12-16-26)30-29(32(36)38-19-21-7-5-4-6-8-21)20(2)34-27-17-24(18-28(35)31(27)30)22-9-13-25(33)14-10-22/h4-16,24,30,34H,3,17-19H2,1-2H3/t24-,30+/m0/s1
InChIKeyWVUNPFLTSNCLQZ-QABMSTFYSA-N
XLogP6.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121754
methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3124586
benzyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360341
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120661
2-phenoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864457
benzyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361284
benzyl (4S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113426
2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120604
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110238
ethyl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2867618
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399730) is benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WVUNPFLTSNCLQZ-QABMSTFYSA-N. The full InChI is InChI=1S/C32H30ClNO4/c1-3-37-26-15-11-23(12-16-26)30-29(32(36)38-19-21-7-5-4-6-8-21)20(2)34-27-17-24(18-28(35)31(27)30)22-9-13-25(33)14-10-22/h4-16,24,30,34H,3,17-19H2,1-2H3/t24-,30+/m0/s1.
What are the key properties of benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 528.05 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).