ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate

C16H14N2O4 — CID 167492071

IUPACethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(C#N)c2cc1O
InChIInChI=1S/C16H14N2O4/c1-2-22-15(21)7-6-13(19)16-14(20)8-11-10(9-17)4-3-5-12(11)18-16/h3-5,8,20H,2,6-7H2,1H3
InChIKeyRIZFQDRYQOQMID-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate

ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate (PubChem CID 167492071) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
PubChem CID167492071
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(C#N)c2cc1O
InChIInChI=1S/C16H14N2O4/c1-2-22-15(21)7-6-13(19)16-14(20)8-11-10(9-17)4-3-5-12(11)18-16/h3-5,8,20H,2,6-7H2,1H3
InChIKeyRIZFQDRYQOQMID-UHFFFAOYSA-N
XLogP2.34
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate (CID 167492071) is ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2cccc(C#N)c2cc1O.
What is the InChIKey of ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The InChIKey is RIZFQDRYQOQMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-15(21)7-6-13(19)16-14(20)8-11-10(9-17)4-3-5-12(11)18-16/h3-5,8,20H,2,6-7H2,1H3.
What are the key properties of ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate has a molecular weight of 298.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate is sourced from PubChem (CID 167492071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).