methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

C17H14ClNO4 — CID 42570881

IUPACmethyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C17H14ClNO4/c1-23-17(22)13-8-12-14(19-16(13)21)6-10(7-15(12)20)9-2-4-11(18)5-3-9/h2-5,8,10H,6-7H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyIHACQXGUDCEYSJ-SNVBAGLBSA-N
MW331.76 g/mol
LogP2.73
Rot. Bonds2

About methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 42570881) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID42570881
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namemethyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C17H14ClNO4/c1-23-17(22)13-8-12-14(19-16(13)21)6-10(7-15(12)20)9-2-4-11(18)5-3-9/h2-5,8,10H,6-7H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyIHACQXGUDCEYSJ-SNVBAGLBSA-N
XLogP2.73
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

7-(3-Chlorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 17036322
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690899
diethyl 3-(4-chlorobenzoyl)-6-oxo-1H-pyridine-2,5-dicarboxylate
CID 156013709
Ethyl 7-(4-fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 16426799
Methyl 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 17036300
Ethyl 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 13133975
3-Ethyl 6-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3158455
6-Methyl 3-propyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3158498
Methyl 4-(4-chlorophenyl)-2-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 129839117
Methyl 7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 17036304
methyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 29159256
methyl (7R)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 29159257

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 42570881) is methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccc(Cl)cc1)CC2=O.
What is the InChIKey of methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IHACQXGUDCEYSJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-23-17(22)13-8-12-14(19-16(13)21)6-10(7-15(12)20)9-2-4-11(18)5-3-9/h2-5,8,10H,6-7H2,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(4-chlorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 42570881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).