4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid

C18H15N3O4 — CID 59113312

IUPAC4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
SMILESCCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)15-16(21-14-6-4-3-5-13(14)20-15)19-12-9-7-11(8-10-12)17(22)23/h3-10H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyYNAFNGOHSZWEIC-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.25
Rot. Bonds5

About 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid

4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid (PubChem CID 59113312) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
PubChem CID59113312
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
SMILESCCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)15-16(21-14-6-4-3-5-13(14)20-15)19-12-9-7-11(8-10-12)17(22)23/h3-10H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyYNAFNGOHSZWEIC-UHFFFAOYSA-N
XLogP3.25
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate
CID 162666423
ethyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50764997
ethyl 3-(5-fluoro-2-methylanilino)quinoxaline-2-carboxylate
CID 50764877
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977
oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50820793
butyl 3-(3-methoxyanilino)quinoxaline-2-carboxylate
CID 50765138

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid (CID 59113312) is 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid is CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid?
The InChIKey is YNAFNGOHSZWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-25-18(24)15-16(21-14-6-4-3-5-13(14)20-15)19-12-9-7-11(8-10-12)17(22)23/h3-10H,2H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid?
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid is sourced from PubChem (CID 59113312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).