ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate

C19H18ClN2O3+ — CID 4694024

IUPACethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)cc(Cl)cc2c1Nc1cccc(O)c1
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(24)16-10-21-17-11(2)7-12(20)8-15(17)18(16)22-13-5-4-6-14(23)9-13/h4-10,23H,3H2,1-2H3,(H,21,22)/p+1
InChIKeyPWQUMTAOUZDLDL-UHFFFAOYSA-O
MW357.82 g/mol
LogP4.24
Rot. Bonds4

About ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate

ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate (PubChem CID 4694024) has the molecular formula C19H18ClN2O3+ and a molecular weight of 357.82 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate
PubChem CID4694024
Molecular FormulaC19H18ClN2O3+
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Nameethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(C)cc(Cl)cc2c1Nc1cccc(O)c1
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(24)16-10-21-17-11(2)7-12(20)8-15(17)18(16)22-13-5-4-6-14(23)9-13/h4-10,23H,3H2,1-2H3,(H,21,22)/p+1
InChIKeyPWQUMTAOUZDLDL-UHFFFAOYSA-O
XLogP4.24
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
CID 44656077
ethyl 6-chloro-8-methyl-4-(3-methylanilino)quinoline-3-carboxylate
CID 1186854
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
CID 107370283
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 2-(3-hydroxyanilino)acetate
CID 22630327

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate (CID 4694024) is ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2c(C)cc(Cl)cc2c1Nc1cccc(O)c1.
What is the InChIKey of ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate?
The InChIKey is PWQUMTAOUZDLDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-25-19(24)16-10-21-17-11(2)7-12(20)8-15(17)18(16)22-13-5-4-6-14(23)9-13/h4-10,23H,3H2,1-2H3,(H,21,22)/p+1.
What are the key properties of ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate?
ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate has a molecular weight of 357.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 4694024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).