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

C31H28ClNO4 — CID 3124586

IUPACmethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H28ClNO4/c1-19-28(31(35)36-2)29(22-10-14-25(15-11-22)37-18-20-6-4-3-5-7-20)30-26(33-19)16-23(17-27(30)34)21-8-12-24(32)13-9-21/h3-15,23,29,33H,16-18H2,1-2H3
InChIKeyFCBQWSRHPWFNCF-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.45
Rot. Bonds6

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

methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3124586) has the molecular formula C31H28ClNO4 and a molecular weight of 514.02 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3124586
Molecular FormulaC31H28ClNO4
Molecular Weight514.02 g/mol
Exact Mass513.17
IUPAC Namemethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H28ClNO4/c1-19-28(31(35)36-2)29(22-10-14-25(15-11-22)37-18-20-6-4-3-5-7-20)30-26(33-19)16-23(17-27(30)34)21-8-12-24(32)13-9-21/h3-15,23,29,33H,16-18H2,1-2H3
InChIKeyFCBQWSRHPWFNCF-UHFFFAOYSA-N
XLogP6.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399730
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)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863309
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
methyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863675
methyl (4S,7S)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361737
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
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1047782
methyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5131549
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3124586) is methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FCBQWSRHPWFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO4/c1-19-28(31(35)36-2)29(22-10-14-25(15-11-22)37-18-20-6-4-3-5-7-20)30-26(33-19)16-23(17-27(30)34)21-8-12-24(32)13-9-21/h3-15,23,29,33H,16-18H2,1-2H3.
What are the key properties of methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3124586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).