3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid

C21H20N2O4 — CID 1187222

IUPAC3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O4/c1-4-27-21(26)17-11-22-18-13(3)8-12(2)9-16(18)19(17)23-15-7-5-6-14(10-15)20(24)25/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDWGVYYCRFPJJQG-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.47
Rot. Bonds5

About 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid

3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid (PubChem CID 1187222) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid
PubChem CID1187222
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O4/c1-4-27-21(26)17-11-22-18-13(3)8-12(2)9-16(18)19(17)23-15-7-5-6-14(10-15)20(24)25/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDWGVYYCRFPJJQG-UHFFFAOYSA-N
XLogP4.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid (CID 1187222) is 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid?
The InChIKey is DWGVYYCRFPJJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-27-21(26)17-11-22-18-13(3)8-12(2)9-16(18)19(17)23-15-7-5-6-14(10-15)20(24)25/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid?
3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1187222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).