methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate

C20H22FN2O9P — CID 118534845

IUPACmethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C20H22FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-10,13,19H,11-12H2,1-3H3/b8-7-
InChIKeyVNSZNDXYKRULSF-FPLPWBNLSA-N
MW484.37 g/mol
LogP1.40
Rot. Bonds10

About methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate

methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate (PubChem CID 118534845) has the molecular formula C20H22FN2O9P and a molecular weight of 484.37 g/mol. Its IUPAC name is methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate
PubChem CID118534845
Molecular FormulaC20H22FN2O9P
Molecular Weight484.37 g/mol
Exact Mass484.10
IUPAC Namemethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C20H22FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-10,13,19H,11-12H2,1-3H3/b8-7-
InChIKeyVNSZNDXYKRULSF-FPLPWBNLSA-N
XLogP1.40
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate (CID 118534845) is methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is VNSZNDXYKRULSF-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H22FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-10,13,19H,11-12H2,1-3H3/b8-7-.
What are the key properties of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 484.37 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118534845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).