methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate

C17H15NO4 — CID 24133424

IUPACmethyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCOC(=O)C1=CC2=C(CCCC2=O)N(C1=O)C3=CC=CC=C3
InChIInChI=1S/C17H15NO4/c1-22-17(21)13-10-12-14(8-5-9-15(12)19)18(16(13)20)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyLMRSDUBPFAFHKI-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.80
Rot. Bonds3

About methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate

methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate (PubChem CID 24133424) has the molecular formula C17H15NO4 and a molecular weight of 297.30 g/mol. Its IUPAC name is methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate
PubChem CID24133424
Molecular FormulaC17H15NO4
Molecular Weight297.30 g/mol
Exact Mass297.10
IUPAC Namemethyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCOC(=O)C1=CC2=C(CCCC2=O)N(C1=O)C3=CC=CC=C3
InChIInChI=1S/C17H15NO4/c1-22-17(21)13-10-12-14(8-5-9-15(12)19)18(16(13)20)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyLMRSDUBPFAFHKI-UHFFFAOYSA-N
XLogP1.80
TPSA63.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity581

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(4-chlorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 5072317
2,5-Dioxo-1-p-tolyl-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
CID 654868
Ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2852445
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 2053933
7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 652806
7,7-Dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 872009
Methyl 6-tert-butyl-4-hydroxy-2-oxo-1-phenyl-1,2-dihydro-3-pyridinecarboxylate
CID 54686065
Methyl 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinecarboxylate
CID 54708955
Ethyl 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 743628
Methyl 1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 15054785
5-Acetyl-6-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxylic acid
CID 129873906
1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 53212212

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate?
The IUPAC name of methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate (CID 24133424) is methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate is COC(=O)C1=CC2=C(CCCC2=O)N(C1=O)C3=CC=CC=C3.
What is the InChIKey of methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate?
The InChIKey is LMRSDUBPFAFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-17(21)13-10-12-14(8-5-9-15(12)19)18(16(13)20)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate?
methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate is sourced from PubChem (CID 24133424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).