methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate

C24H25N2O9P — CID 118525034

IUPACmethyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OCc1ccccc1-n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C24H25N2O9P/c1-16-14-25(24(30)26(20(16)27)21(28)17-10-6-5-7-11-17)19-13-9-8-12-18(19)15-35-23(22(29)32-2)36(31,33-3)34-4/h5-14,23H,15H2,1-4H3
InChIKeyMZRYSDBQVMTSPE-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.50
Rot. Bonds9

About methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate

methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate (PubChem CID 118525034) has the molecular formula C24H25N2O9P and a molecular weight of 516.44 g/mol. Its IUPAC name is methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate
PubChem CID118525034
Molecular FormulaC24H25N2O9P
Molecular Weight516.44 g/mol
Exact Mass516.13
IUPAC Namemethyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OCc1ccccc1-n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C24H25N2O9P/c1-16-14-25(24(30)26(20(16)27)21(28)17-10-6-5-7-11-17)19-13-9-8-12-18(19)15-35-23(22(29)32-2)36(31,33-3)34-4/h5-14,23H,15H2,1-4H3
InChIKeyMZRYSDBQVMTSPE-UHFFFAOYSA-N
XLogP2.50
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate (CID 118525034) is methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OCc1ccccc1-n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is MZRYSDBQVMTSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2O9P/c1-16-14-25(24(30)26(20(16)27)21(28)17-10-6-5-7-11-17)19-13-9-8-12-18(19)15-35-23(22(29)32-2)36(31,33-3)34-4/h5-14,23H,15H2,1-4H3.
What are the key properties of methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 516.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)phenyl]methoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).