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

C20H22FN2O7P — CID 130288077

IUPACmethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(C)(C)=O
InChIInChI=1S/C20H22FN2O7P/c1-29-18(26)19(31(2,3)28)30-12-8-7-11-22-13-15(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-
InChIKeyZEVQYDGESWRBHY-FPLPWBNLSA-N
MW452.38 g/mol
LogP1.53
Rot. Bonds8

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

methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate (PubChem CID 130288077) has the molecular formula C20H22FN2O7P and a molecular weight of 452.38 g/mol. Its IUPAC name is methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate
PubChem CID130288077
Molecular FormulaC20H22FN2O7P
Molecular Weight452.38 g/mol
Exact Mass452.11
IUPAC Namemethyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(C)(C)=O
InChIInChI=1S/C20H22FN2O7P/c1-29-18(26)19(31(2,3)28)30-12-8-7-11-22-13-15(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-
InChIKeyZEVQYDGESWRBHY-FPLPWBNLSA-N
XLogP1.53
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-dimethylphosphorylacetate?
The IUPAC name of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate (CID 130288077) is methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate.
What is the SMILES notation for methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate?
The canonical SMILES for methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate is COC(=O)C(OC/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(C)(C)=O.
What is the InChIKey of methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate?
The InChIKey is ZEVQYDGESWRBHY-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H22FN2O7P/c1-29-18(26)19(31(2,3)28)30-12-8-7-11-22-13-15(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-dimethylphosphorylacetate?
methyl 2-[(Z)-4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoxy]-2-dimethylphosphorylacetate has a molecular weight of 452.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-dimethylphosphorylacetate is sourced from PubChem (CID 130288077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).