3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride

C20H18Cl2N2O4 — CID 2790542

IUPAC3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C20H17ClN2O4.ClH/c1-3-27-20(26)16-10-22-17-11(2)7-13(21)9-15(17)18(16)23-14-6-4-5-12(8-14)19(24)25;/h4-10H,3H2,1-2H3,(H,22,23)(H,24,25);1H
InChIKeyBQFKIIBLLMWTNM-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.24
Rot. Bonds5

About 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride

3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2790542) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2790542
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C20H17ClN2O4.ClH/c1-3-27-20(26)16-10-22-17-11(2)7-13(21)9-15(17)18(16)23-14-6-4-5-12(8-14)19(24)25;/h4-10H,3H2,1-2H3,(H,22,23)(H,24,25);1H
InChIKeyBQFKIIBLLMWTNM-UHFFFAOYSA-N
XLogP5.24
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride with MolForge

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Related Compounds

ethyl 6-chloro-8-methyl-4-(3-methylanilino)quinoline-3-carboxylate
CID 1186854
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
ethyl 6-chloro-8-methyl-4-(propylamino)quinoline-3-carboxylate
CID 63486439
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 6-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791591
3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3301272
3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
CID 3413955

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride (CID 2790542) is 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride is CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1cccc(C(=O)O)c1.Cl.
What is the InChIKey of 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is BQFKIIBLLMWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4.ClH/c1-3-27-20(26)16-10-22-17-11(2)7-13(21)9-15(17)18(16)23-14-6-4-5-12(8-14)19(24)25;/h4-10H,3H2,1-2H3,(H,22,23)(H,24,25);1H.
What are the key properties of 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 421.28 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2790542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).