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)C1=NC2=CC=CC(=C2C=C1O)C#N
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
MW298.29 g/mol
LogP2.20
Rot. Bonds6

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 298.29 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 Weight298.29 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1=NC2=CC=CC(=C2C=C1O)C#N
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
XLogP2.20
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity470

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)C1=NC2=CC=CC(=C2C=C1O)C#N.
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 298.29 g/mol, XLogP of 2.20, 6 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).