methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate

C18H16F2NO6P — CID 147215224

IUPACmethyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OP)c(=O)c(C(=O)CCc2ccc(F)cc2F)cn1CC=O
InChIInChI=1S/C18H16F2NO6P/c1-26-18(25)15-17(27-28)16(24)12(9-21(15)6-7-22)14(23)5-3-10-2-4-11(19)8-13(10)20/h2,4,7-9H,3,5-6,28H2,1H3
InChIKeyCFZFPRWLGPITKI-UHFFFAOYSA-N
MW411.30 g/mol
LogP2.10
Rot. Bonds8

About methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate

methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate (PubChem CID 147215224) has the molecular formula C18H16F2NO6P and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate
PubChem CID147215224
Molecular FormulaC18H16F2NO6P
Molecular Weight411.30 g/mol
Exact Mass411.07
IUPAC Namemethyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OP)c(=O)c(C(=O)CCc2ccc(F)cc2F)cn1CC=O
InChIInChI=1S/C18H16F2NO6P/c1-26-18(25)15-17(27-28)16(24)12(9-21(15)6-7-22)14(23)5-3-10-2-4-11(19)8-13(10)20/h2,4,7-9H,3,5-6,28H2,1H3
InChIKeyCFZFPRWLGPITKI-UHFFFAOYSA-N
XLogP2.10
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
(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
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
(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 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 175453243
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 158428990
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 149086587
(10S,12S,16R)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-5,8-dione
CID 159590387
7-[3-(2,4-difluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 157162114

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate (CID 147215224) is methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate is COC(=O)c1c(OP)c(=O)c(C(=O)CCc2ccc(F)cc2F)cn1CC=O.
What is the InChIKey of methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate?
The InChIKey is CFZFPRWLGPITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2NO6P/c1-26-18(25)15-17(27-28)16(24)12(9-21(15)6-7-22)14(23)5-3-10-2-4-11(19)8-13(10)20/h2,4,7-9H,3,5-6,28H2,1H3.
What are the key properties of methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate?
methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2,4-difluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phosphanyloxypyridine-2-carboxylate is sourced from PubChem (CID 147215224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).