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

C25H22FNO6 — CID 157330935

IUPACmethyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O
InChIInChI=1S/C25H22FNO6/c1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17/h2-8,10-11,14-15H,9,12-13,16H2,1H3
InChIKeyIDKVADXACMWBBK-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.37
Rot. Bonds10

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

methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 157330935) has the molecular formula C25H22FNO6 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID157330935
Molecular FormulaC25H22FNO6
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Namemethyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O
InChIInChI=1S/C25H22FNO6/c1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17/h2-8,10-11,14-15H,9,12-13,16H2,1H3
InChIKeyIDKVADXACMWBBK-UHFFFAOYSA-N
XLogP3.37
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
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]-3-hydroxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate
CID 160555107
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylic acid
CID 152765811
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
methyl 1-amino-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
CID 130410779
methyl 5-carbamoyl-4-oxo-1-(2-oxopropyl)-3-phenylmethoxypyridine-2-carboxylate
CID 130400183
CID 158943191
CID 158943191
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
(3R)-3-aminobutan-1-ol;3-bromoprop-1-ene;5-[3-(2,4-difluorophenyl)propanoyl]-2-(hydroxymethyl)-3-phenylmethoxy-1H-pyridin-4-one;5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-3-phenylmethoxy-1H-pyridine-2-carbaldehyde;5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-3-phenylmethoxy-1H-pyridine-2-carboxylic acid;methane;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-3-phenylmethoxy-1H-pyridine-2-carboxylate;oxolan-2-ol
CID 157188291
methyl 6-formyl-4-oxo-5-phenylmethoxy-1H-pyridine-3-carboxylate
CID 59600568
CID 161103264
CID 161103264
methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 58277229

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate (CID 157330935) is methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O.
What is the InChIKey of methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is IDKVADXACMWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO6/c1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17/h2-8,10-11,14-15H,9,12-13,16H2,1H3.
What are the key properties of methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 157330935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).