methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate

C18H16FNO6 — CID 160555107

IUPACmethyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1c(O)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O
InChIInChI=1S/C18H16FNO6/c1-26-18(25)15-17(24)16(23)13(10-20(15)8-9-21)14(22)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,9-10,24H,4,7-8H2,1H3
InChIKeyZMHWXBMHAVAKLR-UHFFFAOYSA-N
MW361.33 g/mol
LogP1.49
Rot. Bonds7

About methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate

methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate (PubChem CID 160555107) has the molecular formula C18H16FNO6 and a molecular weight of 361.33 g/mol. Its IUPAC name is methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate
PubChem CID160555107
Molecular FormulaC18H16FNO6
Molecular Weight361.33 g/mol
Exact Mass361.10
IUPAC Namemethyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1c(O)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O
InChIInChI=1S/C18H16FNO6/c1-26-18(25)15-17(24)16(23)13(10-20(15)8-9-21)14(22)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,9-10,24H,4,7-8H2,1H3
InChIKeyZMHWXBMHAVAKLR-UHFFFAOYSA-N
XLogP1.49
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
CID 157330935
methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate
CID 147215224
CID 158943191
CID 158943191
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
(3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate
CID 159822599
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylic acid
CID 152765811
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726186

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate (CID 160555107) is methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate is COC(=O)c1c(O)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O.
What is the InChIKey of methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate?
The InChIKey is ZMHWXBMHAVAKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6/c1-26-18(25)15-17(24)16(23)13(10-20(15)8-9-21)14(22)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,9-10,24H,4,7-8H2,1H3.
What are the key properties of methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate?
methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate has a molecular weight of 361.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate is sourced from PubChem (CID 160555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).