methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate

C19H19O7P — CID 12938764

IUPACmethyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C19H19O7P/c1-24-18(22)19(27(23,25-2)26-3,16(20)14-10-6-4-7-11-14)17(21)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyCIADDPBATVMTRC-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.15
Rot. Bonds8

About methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate

methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate (PubChem CID 12938764) has the molecular formula C19H19O7P and a molecular weight of 390.33 g/mol. Its IUPAC name is methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
PubChem CID12938764
Molecular FormulaC19H19O7P
Molecular Weight390.33 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C19H19O7P/c1-24-18(22)19(27(23,25-2)26-3,16(20)14-10-6-4-7-11-14)17(21)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyCIADDPBATVMTRC-UHFFFAOYSA-N
XLogP3.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
CID 5153617
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
Lithium benzoate, 99%
CID 57451198
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
2-cyclohexyl-2,2-dimethoxy-1-phenylethanone
CID 139798779
dimethyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 132992304
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
benzoic acid;methanol
CID 67901482

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate (CID 12938764) is methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate is COC(=O)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate?
The InChIKey is CIADDPBATVMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19O7P/c1-24-18(22)19(27(23,25-2)26-3,16(20)14-10-6-4-7-11-14)17(21)15-12-8-5-9-13-15/h4-13H,1-3H3.
What are the key properties of methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate?
methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate has a molecular weight of 390.33 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 12938764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).