methyl 4-(2-diethoxyphosphorylacetyl)benzoate

C14H19O6P — CID 86060714

IUPACmethyl 4-(2-diethoxyphosphorylacetyl)benzoate
SMILESCCOP(=O)(CC(=O)c1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)10-13(15)11-6-8-12(9-7-11)14(16)18-3/h6-9H,4-5,10H2,1-3H3
InChIKeyHACPTHQDMADIBR-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.92
Rot. Bonds8

About methyl 4-(2-diethoxyphosphorylacetyl)benzoate

methyl 4-(2-diethoxyphosphorylacetyl)benzoate (PubChem CID 86060714) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is methyl 4-(2-diethoxyphosphorylacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-diethoxyphosphorylacetyl)benzoate
PubChem CID86060714
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-(2-diethoxyphosphorylacetyl)benzoate
SMILESCCOP(=O)(CC(=O)c1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)10-13(15)11-6-8-12(9-7-11)14(16)18-3/h6-9H,4-5,10H2,1-3H3
InChIKeyHACPTHQDMADIBR-UHFFFAOYSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
CID 87383699
2-diethoxyphosphoryl-1-naphthalen-2-ylethanone
CID 177460457
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-dimethoxyphosphoryl-1-(4-fluorophenyl)ethanone
CID 11149268
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
methyl 4-nonanoylbenzoate
CID 70923237
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 5-(diethoxyphosphorylmethyl)-1,3-oxazole-2-carboxylate
CID 164602395
methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 169170687
2-diethoxyphosphoryl-1-naphthalen-1-ylethanone
CID 152783662
ethyl 2-diethoxyphosphorylacetate
CID 10911236

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-diethoxyphosphorylacetyl)benzoate?
The IUPAC name of methyl 4-(2-diethoxyphosphorylacetyl)benzoate (CID 86060714) is methyl 4-(2-diethoxyphosphorylacetyl)benzoate.
What is the SMILES notation for methyl 4-(2-diethoxyphosphorylacetyl)benzoate?
The canonical SMILES for methyl 4-(2-diethoxyphosphorylacetyl)benzoate is CCOP(=O)(CC(=O)c1ccc(C(=O)OC)cc1)OCC.
What is the InChIKey of methyl 4-(2-diethoxyphosphorylacetyl)benzoate?
The InChIKey is HACPTHQDMADIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)10-13(15)11-6-8-12(9-7-11)14(16)18-3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-(2-diethoxyphosphorylacetyl)benzoate?
methyl 4-(2-diethoxyphosphorylacetyl)benzoate has a molecular weight of 314.27 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-diethoxyphosphorylacetyl)benzoate is sourced from PubChem (CID 86060714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).