3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid

C21H20N2O5 — CID 1187193

IUPAC3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-15-8-9-18-16(11-15)19(17(12-22-18)21(26)28-4-2)23-14-7-5-6-13(10-14)20(24)25/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWWBWTMXMYOJYAR-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.25
Rot. Bonds7

About 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid

3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid (PubChem CID 1187193) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
PubChem CID1187193
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-15-8-9-18-16(11-15)19(17(12-22-18)21(26)28-4-2)23-14-7-5-6-13(10-14)20(24)25/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWWBWTMXMYOJYAR-UHFFFAOYSA-N
XLogP4.25
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 4-(3-bromo-4-methylanilino)-6-methoxyquinoline-3-carboxylate
CID 23903151
ethyl 6-ethoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 22333887
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid (CID 1187193) is 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid?
The InChIKey is WWBWTMXMYOJYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-15-8-9-18-16(11-15)19(17(12-22-18)21(26)28-4-2)23-14-7-5-6-13(10-14)20(24)25/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid?
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1187193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).