ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

C18H18FNO4 — CID 162742849

IUPACethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cccc(F)c2)ccc1O
InChIInChI=1S/C18H18FNO4/c1-2-24-17(23)9-8-16(22)18-15(21)7-6-14(20-18)11-12-4-3-5-13(19)10-12/h3-7,10,21H,2,8-9,11H2,1H3
InChIKeySFAJWMCPBMTZGQ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742849) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID162742849
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Nameethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cccc(F)c2)ccc1O
InChIInChI=1S/C18H18FNO4/c1-2-24-17(23)9-8-16(22)18-15(21)7-6-14(20-18)11-12-4-3-5-13(19)10-12/h3-7,10,21H,2,8-9,11H2,1H3
InChIKeySFAJWMCPBMTZGQ-UHFFFAOYSA-N
XLogP3.04
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 162742849) is ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2cccc(F)c2)ccc1O.
What is the InChIKey of ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is SFAJWMCPBMTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-24-17(23)9-8-16(22)18-15(21)7-6-14(20-18)11-12-4-3-5-13(19)10-12/h3-7,10,21H,2,8-9,11H2,1H3.
What are the key properties of ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate has a molecular weight of 331.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).