methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate

C19H15NO4 — CID 90673430

IUPACmethyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(C(=O)c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C19H15NO4/c1-11-6-8-12(9-7-11)18(22)14-5-3-4-13-16(21)10-15(19(23)24-2)20-17(13)14/h3-10H,1-2H3,(H,20,21)
InChIKeyXSGWQFOBWMMJEE-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.85
Rot. Bonds3

About methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate

methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 90673430) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate
PubChem CID90673430
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namemethyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(C(=O)c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C19H15NO4/c1-11-6-8-12(9-7-11)18(22)14-5-3-4-13-16(21)10-15(19(23)24-2)20-17(13)14/h3-10H,1-2H3,(H,20,21)
InChIKeyXSGWQFOBWMMJEE-UHFFFAOYSA-N
XLogP2.85
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-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

methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673434
methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
CID 75486824
methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673440
methyl 7-acetyl-1H-indole-2-carboxylate
CID 130131539
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 905569
methyl 3-(4-methylbenzoyl)pyridine-2-carboxylate
CID 19700964
methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 102537528
methyl 5-methoxy-8-methyl-4-oxo-1H-quinoline-2-carboxylate
CID 114252907
methyl 6,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylate
CID 53419693
8-benzoyl-6-chloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 90673417
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate (CID 90673430) is methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2cccc(C(=O)c3ccc(C)cc3)c2[nH]1.
What is the InChIKey of methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is XSGWQFOBWMMJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11-6-8-12(9-7-11)18(22)14-5-3-4-13-16(21)10-15(19(23)24-2)20-17(13)14/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate?
methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 90673430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).