3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid

C21H18N2O6 — CID 1078352

IUPAC3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O6/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUPJBGXIOQMQQJO-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.64
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid

3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid (PubChem CID 1078352) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid
PubChem CID1078352
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O6/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUPJBGXIOQMQQJO-UHFFFAOYSA-N
XLogP3.64
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid (CID 1078352) is 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid?
The InChIKey is UPJBGXIOQMQQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-3-29-21(27)16-11-22-17-8-7-13(20(26)28-2)10-15(17)18(16)23-14-6-4-5-12(9-14)19(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid?
3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-6-methoxycarbonylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1078352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).