2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid

C20H18N2O5 — CID 1043574

IUPAC2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)15-11-21-16-9-8-12(26-2)10-14(16)18(15)22-17-7-5-4-6-13(17)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIOGZVDZJAHKMOG-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.86
Rot. Bonds6

About 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid

2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid (PubChem CID 1043574) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid
PubChem CID1043574
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)15-11-21-16-9-8-12(26-2)10-14(16)18(15)22-17-7-5-4-6-13(17)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIOGZVDZJAHKMOG-UHFFFAOYSA-N
XLogP3.86
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid (CID 1043574) is 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid?
The InChIKey is IOGZVDZJAHKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(25)15-11-21-16-9-8-12(26-2)10-14(16)18(15)22-17-7-5-4-6-13(17)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid?
2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1043574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).