3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid

C19H16N2O4 — CID 730953

IUPAC3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C19H16N2O4/c1-11-8-17(21-14-5-3-4-12(9-14)18(22)23)15-10-13(19(24)25-2)6-7-16(15)20-11/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZPKDEOKZEBMXEC-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.77
Rot. Bonds4

About 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid

3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid (PubChem CID 730953) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
PubChem CID730953
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C19H16N2O4/c1-11-8-17(21-14-5-3-4-12(9-14)18(22)23)15-10-13(19(24)25-2)6-7-16(15)20-11/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZPKDEOKZEBMXEC-UHFFFAOYSA-N
XLogP3.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
methyl 4-(3-methoxyanilino)-2-methylquinoline-6-carboxylate
CID 730949
methyl 3-[(2,6-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2789796
methyl 4-(3,4-dimethylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2790970
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
ethyl 4-(3-acetylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2917853
methyl 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2790120
methyl 2-methyl-4-(4-piperidin-1-ylanilino)quinoline-6-carboxylate
CID 23854503
3-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]benzoic acid
CID 19258534
methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493
methyl 4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 730958
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid (CID 730953) is 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid is COC(=O)c1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid?
The InChIKey is ZPKDEOKZEBMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-8-17(21-14-5-3-4-12(9-14)18(22)23)15-10-13(19(24)25-2)6-7-16(15)20-11/h3-10H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid?
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 730953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).