(2-diethoxyphosphorylcarbonylphenyl) acetate

C13H17O6P — CID 71443981

IUPAC(2-diethoxyphosphorylcarbonylphenyl) acetate
SMILESCCOP(=O)(OCC)C(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C13H17O6P/c1-4-17-20(16,18-5-2)13(15)11-8-6-7-9-12(11)19-10(3)14/h6-9H,4-5H2,1-3H3
InChIKeySXGHFZPHFGEYQV-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.02
Rot. Bonds7

About (2-diethoxyphosphorylcarbonylphenyl) acetate

(2-diethoxyphosphorylcarbonylphenyl) acetate (PubChem CID 71443981) has the molecular formula C13H17O6P and a molecular weight of 300.25 g/mol. Its IUPAC name is (2-diethoxyphosphorylcarbonylphenyl) acetate.

Molecular Properties

Compound Name(2-diethoxyphosphorylcarbonylphenyl) acetate
PubChem CID71443981
Molecular FormulaC13H17O6P
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Name(2-diethoxyphosphorylcarbonylphenyl) acetate
SMILESCCOP(=O)(OCC)C(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C13H17O6P/c1-4-17-20(16,18-5-2)13(15)11-8-6-7-9-12(11)19-10(3)14/h6-9H,4-5H2,1-3H3
InChIKeySXGHFZPHFGEYQV-UHFFFAOYSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethoxyphosphoryl-(2-methoxyphenyl)methanone
CID 23657325
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2-diethoxyphosphorylethenyl)phenyl] acetate
CID 72578000
[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
CID 162178335
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309

Frequently Asked Questions

What is the IUPAC name of (2-diethoxyphosphorylcarbonylphenyl) acetate?
The IUPAC name of (2-diethoxyphosphorylcarbonylphenyl) acetate (CID 71443981) is (2-diethoxyphosphorylcarbonylphenyl) acetate.
What is the SMILES notation for (2-diethoxyphosphorylcarbonylphenyl) acetate?
The canonical SMILES for (2-diethoxyphosphorylcarbonylphenyl) acetate is CCOP(=O)(OCC)C(=O)c1ccccc1OC(C)=O.
What is the InChIKey of (2-diethoxyphosphorylcarbonylphenyl) acetate?
The InChIKey is SXGHFZPHFGEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O6P/c1-4-17-20(16,18-5-2)13(15)11-8-6-7-9-12(11)19-10(3)14/h6-9H,4-5H2,1-3H3.
What are the key properties of (2-diethoxyphosphorylcarbonylphenyl) acetate?
(2-diethoxyphosphorylcarbonylphenyl) acetate has a molecular weight of 300.25 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphorylcarbonylphenyl) acetate is sourced from PubChem (CID 71443981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).