4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate

C17H12ClN2O3- — CID 54721977

IUPAC4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
SMILESCc1c(Cl)ccc2c(Nc3ccc([O-])cc3)c(C(=O)O)cnc12
InChIInChI=1S/C17H13ClN2O3/c1-9-14(18)7-6-12-15(9)19-8-13(17(22)23)16(12)20-10-2-4-11(21)5-3-10/h2-8,21H,1H3,(H,19,20)(H,22,23)/p-1
InChIKeyQSXDWNXHVGDTLT-UHFFFAOYSA-M
MW327.75 g/mol
LogP3.71
Rot. Bonds3

About 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate

4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate (PubChem CID 54721977) has the molecular formula C17H12ClN2O3- and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate.

Molecular Properties

Compound Name4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
PubChem CID54721977
Molecular FormulaC17H12ClN2O3-
Molecular Weight327.75 g/mol
Exact Mass327.05
IUPAC Name4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
SMILESCc1c(Cl)ccc2c(Nc3ccc([O-])cc3)c(C(=O)O)cnc12
InChIInChI=1S/C17H13ClN2O3/c1-9-14(18)7-6-12-15(9)19-8-13(17(22)23)16(12)20-10-2-4-11(21)5-3-10/h2-8,21H,1H3,(H,19,20)(H,22,23)/p-1
InChIKeyQSXDWNXHVGDTLT-UHFFFAOYSA-M
XLogP3.71
TPSA85.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
CID 54678751
7-chloro-4-[4-(dimethylamino)anilino]-8-methylquinoline-3-carboxylate
CID 2241668
ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate
CID 1183948
7-chloro-4-(3-hydroxypropylamino)-8-methylquinoline-3-carboxylic acid
CID 7137819
ethyl 7-chloro-4-(4-methoxyanilino)-8-methylquinoline-3-carboxylate
CID 1183946
7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylic acid
CID 2241674
7-chloro-4-(2-ethylanilino)-8-methylquinoline-3-carboxylate
CID 2241646
4-[(7-chloro-8-methylquinolin-4-yl)amino]benzoic acid
CID 53269521
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
7-chloro-8-methyl-4-(2-propoxyanilino)quinoline-3-carboxylate
CID 7137814
ethyl 4-(4-acetamidoanilino)-7,8-dimethylquinoline-3-carboxylate
CID 2956986
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate?
The IUPAC name of 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate (CID 54721977) is 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate.
What is the SMILES notation for 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate?
The canonical SMILES for 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate is Cc1c(Cl)ccc2c(Nc3ccc([O-])cc3)c(C(=O)O)cnc12.
What is the InChIKey of 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate?
The InChIKey is QSXDWNXHVGDTLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O3/c1-9-14(18)7-6-12-15(9)19-8-13(17(22)23)16(12)20-10-2-4-11(21)5-3-10/h2-8,21H,1H3,(H,19,20)(H,22,23)/p-1.
What are the key properties of 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate?
4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate has a molecular weight of 327.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate is sourced from PubChem (CID 54721977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).