ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate

C23H20N2O5 — CID 167491759

IUPACethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3cccc(OC)c3)cccc2c(C#N)c1O
InChIInChI=1S/C23H20N2O5/c1-3-30-20(27)11-10-19(26)22-23(28)18(13-24)17-9-5-8-16(21(17)25-22)14-6-4-7-15(12-14)29-2/h4-9,12,28H,3,10-11H2,1-2H3
InChIKeyILPBRUDQQODSPS-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.01
Rot. Bonds7

About ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate

ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate (PubChem CID 167491759) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
PubChem CID167491759
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3cccc(OC)c3)cccc2c(C#N)c1O
InChIInChI=1S/C23H20N2O5/c1-3-30-20(27)11-10-19(26)22-23(28)18(13-24)17-9-5-8-16(21(17)25-22)14-6-4-7-15(12-14)29-2/h4-9,12,28H,3,10-11H2,1-2H3
InChIKeyILPBRUDQQODSPS-UHFFFAOYSA-N
XLogP4.01
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492077
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492175
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
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-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate (CID 167491759) is ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2c(-c3cccc(OC)c3)cccc2c(C#N)c1O.
What is the InChIKey of ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The InChIKey is ILPBRUDQQODSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-30-20(27)11-10-19(26)22-23(28)18(13-24)17-9-5-8-16(21(17)25-22)14-6-4-7-15(12-14)29-2/h4-9,12,28H,3,10-11H2,1-2H3.
What are the key properties of ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate has a molecular weight of 404.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167491759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).