ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid

C38H38N4O7 — CID 162050100

IUPACethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid
SMILESCCO.CCOC(=O)c1ccc2nccc(Nc3cc(O)ccc3C)c2c1.Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18N2O3.C17H14N2O3.C2H6O/c1-3-24-19(23)13-5-7-16-15(10-13)17(8-9-20-16)21-18-11-14(22)6-4-12(18)2;1-10-2-4-12(20)9-16(10)19-15-6-7-18-14-5-3-11(17(21)22)8-13(14)15;1-2-3/h4-11,22H,3H2,1-2H3,(H,20,21);2-9,20H,1H3,(H,18,19)(H,21,22);3H,2H2,1H3
InChIKeyYYKXHBMKPJVMLQ-UHFFFAOYSA-N
MW662.74 g/mol
LogP7.86
Rot. Bonds7

About ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid

ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid (PubChem CID 162050100) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid.

Molecular Properties

Compound Nameethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid
PubChem CID162050100
Molecular FormulaC38H38N4O7
Molecular Weight662.74 g/mol
Exact Mass662.27
IUPAC Nameethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid
SMILESCCO.CCOC(=O)c1ccc2nccc(Nc3cc(O)ccc3C)c2c1.Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18N2O3.C17H14N2O3.C2H6O/c1-3-24-19(23)13-5-7-16-15(10-13)17(8-9-20-16)21-18-11-14(22)6-4-12(18)2;1-10-2-4-12(20)9-16(10)19-15-6-7-18-14-5-3-11(17(21)22)8-13(14)15;1-2-3/h4-11,22H,3H2,1-2H3,(H,20,21);2-9,20H,1H3,(H,18,19)(H,21,22);3H,2H2,1H3
InChIKeyYYKXHBMKPJVMLQ-UHFFFAOYSA-N
XLogP7.86
TPSA174.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid with MolForge

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Related Compounds

ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate
CID 58170411
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-6-carboxamide
CID 54672856
methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
CID 157042958
3-[(6-dimethylphosphanylquinolin-4-yl)amino]-4-methylphenol
CID 165123425
ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
CID 2791220
4-methyl-3-[(2-methylthieno[2,3-g]quinolin-8-yl)amino]phenol
CID 174218840
4-methylquinoline-6-carboxylic acid;hydrochloride
CID 71811102
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
CID 44660205
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid?
The IUPAC name of ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid (CID 162050100) is ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid.
What is the SMILES notation for ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid?
The canonical SMILES for ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid is CCO.CCOC(=O)c1ccc2nccc(Nc3cc(O)ccc3C)c2c1.Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)O)cc12.
What is the InChIKey of ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid?
The InChIKey is YYKXHBMKPJVMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C17H14N2O3.C2H6O/c1-3-24-19(23)13-5-7-16-15(10-13)17(8-9-20-16)21-18-11-14(22)6-4-12(18)2;1-10-2-4-12(20)9-16(10)19-15-6-7-18-14-5-3-11(17(21)22)8-13(14)15;1-2-3/h4-11,22H,3H2,1-2H3,(H,20,21);2-9,20H,1H3,(H,18,19)(H,21,22);3H,2H2,1H3.
What are the key properties of ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid?
ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 7.86, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid is sourced from PubChem (CID 162050100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).