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

C15H15NO4 — CID 167491857

IUPACethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2cc1O
InChIInChI=1S/C15H15NO4/c1-2-20-14(19)8-7-12(17)15-13(18)9-10-5-3-4-6-11(10)16-15/h3-6,9,18H,2,7-8H2,1H3
InChIKeyQGBMZCISMHPMQM-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.47
Rot. Bonds5

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

ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate (PubChem CID 167491857) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
PubChem CID167491857
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2cc1O
InChIInChI=1S/C15H15NO4/c1-2-20-14(19)8-7-12(17)15-13(18)9-10-5-3-4-6-11(10)16-15/h3-6,9,18H,2,7-8H2,1H3
InChIKeyQGBMZCISMHPMQM-UHFFFAOYSA-N
XLogP2.47
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742849
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate (CID 167491857) is ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccccc2cc1O.
What is the InChIKey of ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The InChIKey is QGBMZCISMHPMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-14(19)8-7-12(17)15-13(18)9-10-5-3-4-6-11(10)16-15/h3-6,9,18H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate?
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate has a molecular weight of 273.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate is sourced from PubChem (CID 167491857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).