4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid

C19H14N2O5 — CID 91206035

IUPAC4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
SMILESCC(=O)c1cccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)c1
InChIInChI=1S/C19H14N2O5/c1-10(22)11-3-2-4-13(7-11)21-17-14-8-12(18(23)24)5-6-16(14)20-9-15(17)19(25)26/h2-9H,1H3,(H,20,21)(H,23,24)(H,25,26)
InChIKeyDSFYZFZCPPYROK-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.58
Rot. Bonds5

About 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid

4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid (PubChem CID 91206035) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
PubChem CID91206035
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
SMILESCC(=O)c1cccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)c1
InChIInChI=1S/C19H14N2O5/c1-10(22)11-3-2-4-13(7-11)21-17-14-8-12(18(23)24)5-6-16(14)20-9-15(17)19(25)26/h2-9H,1H3,(H,20,21)(H,23,24)(H,25,26)
InChIKeyDSFYZFZCPPYROK-UHFFFAOYSA-N
XLogP3.58
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride
CID 22694130
4-(3-acetylanilino)-6-(benzenesulfonyl)quinoline-3-carboxamide
CID 11362812
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
4-(4-carboxyanilino)quinoline-3-carboxylic acid
CID 7719142
4-(4-methylanilino)-6-(methylcarbamoyl)quinoline-3-carboxylic acid
CID 58173125
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
3-(4-acetylanilino)benzoic acid
CID 11184397
4-(3-iodoanilino)quinoline-3-carboxylic acid
CID 63538814
6-(dimethylamino)-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid
CID 7719227
3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
CID 57334789
4-(3-carboxylatoanilino)-6-methoxyquinoline-3-carboxylate
CID 7137761

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid?
The IUPAC name of 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid (CID 91206035) is 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid.
What is the SMILES notation for 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid?
The canonical SMILES for 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid is CC(=O)c1cccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)c1.
What is the InChIKey of 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid?
The InChIKey is DSFYZFZCPPYROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-10(22)11-3-2-4-13(7-11)21-17-14-8-12(18(23)24)5-6-16(14)20-9-15(17)19(25)26/h2-9H,1H3,(H,20,21)(H,23,24)(H,25,26).
What are the key properties of 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid?
4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid is sourced from PubChem (CID 91206035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).