4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid

C21H16N2O4 — CID 167492067

IUPAC4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
SMILESN#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C21H16N2O4/c22-12-16-15-11-14(10-13-4-2-1-3-5-13)6-7-17(15)23-20(21(16)27)18(24)8-9-19(25)26/h1-7,11,27H,8-10H2,(H,25,26)
InChIKeyHNIIGCNAPFSCEZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.45
Rot. Bonds6

About 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid

4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid (PubChem CID 167492067) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
PubChem CID167492067
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
SMILESN#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C21H16N2O4/c22-12-16-15-11-14(10-13-4-2-1-3-5-13)6-7-17(15)23-20(21(16)27)18(24)8-9-19(25)26/h1-7,11,27H,8-10H2,(H,25,26)
InChIKeyHNIIGCNAPFSCEZ-UHFFFAOYSA-N
XLogP3.45
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167491962
4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492175
4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492077
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742435
4-(4-benzylphenyl)-4-oxobutanoate
CID 6963888
6-benzyl-1H-benzimidazole-2-carboxylic acid
CID 76845904
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
(4-benzyl-2-hydroxyphenyl)-phenylmethanone
CID 135369978
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789

Frequently Asked Questions

What is the IUPAC name of 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid (CID 167492067) is 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid is N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(Cc3ccccc3)cc12.
What is the InChIKey of 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid?
The InChIKey is HNIIGCNAPFSCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c22-12-16-15-11-14(10-13-4-2-1-3-5-13)6-7-17(15)23-20(21(16)27)18(24)8-9-19(25)26/h1-7,11,27H,8-10H2,(H,25,26).
What are the key properties of 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid?
4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 167492067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).