4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid

C21H18N2O5 — CID 1179442

IUPAC4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
SMILESCCOC(=O)c1cnc2c(C(=O)O)cccc2c1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-28-21(27)17-11-22-18-15(5-4-6-16(18)20(25)26)19(17)23-14-9-7-13(8-10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyFLWBRJZURGXXTF-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.06
Rot. Bonds6

About 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid

4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid (PubChem CID 1179442) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
PubChem CID1179442
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
SMILESCCOC(=O)c1cnc2c(C(=O)O)cccc2c1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-28-21(27)17-11-22-18-15(5-4-6-16(18)20(25)26)19(17)23-14-9-7-13(8-10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyFLWBRJZURGXXTF-UHFFFAOYSA-N
XLogP4.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-ethyl 8-O-methyl 4-(4-hydroxyanilino)quinoline-3,8-dicarboxylate
CID 1191451
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
CID 17016669
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate
CID 23904512
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
ethyl 4-(4-acetamidoanilino)-7,8-dimethylquinoline-3-carboxylate
CID 2956986

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid?
The IUPAC name of 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid (CID 1179442) is 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid.
What is the SMILES notation for 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid?
The canonical SMILES for 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid is CCOC(=O)c1cnc2c(C(=O)O)cccc2c1Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid?
The InChIKey is FLWBRJZURGXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-28-21(27)17-11-22-18-15(5-4-6-16(18)20(25)26)19(17)23-14-9-7-13(8-10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid?
4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid is sourced from PubChem (CID 1179442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).