ethyl 4-dimethoxyphosphorylbenzoate

C11H15O5P — CID 86052648

IUPACethyl 4-dimethoxyphosphorylbenzoate
SMILESCCOC(=O)c1ccc(P(=O)(OC)OC)cc1
InChIInChI=1S/C11H15O5P/c1-4-16-11(12)9-5-7-10(8-6-9)17(13,14-2)15-3/h5-8H,4H2,1-3H3
InChIKeyVFZQZHGQSJEFEG-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-dimethoxyphosphorylbenzoate

ethyl 4-dimethoxyphosphorylbenzoate (PubChem CID 86052648) has the molecular formula C11H15O5P and a molecular weight of 258.21 g/mol. Its IUPAC name is ethyl 4-dimethoxyphosphorylbenzoate.

Molecular Properties

Compound Nameethyl 4-dimethoxyphosphorylbenzoate
PubChem CID86052648
Molecular FormulaC11H15O5P
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-dimethoxyphosphorylbenzoate
SMILESCCOC(=O)c1ccc(P(=O)(OC)OC)cc1
InChIInChI=1S/C11H15O5P/c1-4-16-11(12)9-5-7-10(8-6-9)17(13,14-2)15-3/h5-8H,4H2,1-3H3
InChIKeyVFZQZHGQSJEFEG-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[butyl(methoxy)phosphoryl]benzoate
CID 70627624
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate
CID 132967693
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-dimethoxyphosphorylbenzoate?
The IUPAC name of ethyl 4-dimethoxyphosphorylbenzoate (CID 86052648) is ethyl 4-dimethoxyphosphorylbenzoate.
What is the SMILES notation for ethyl 4-dimethoxyphosphorylbenzoate?
The canonical SMILES for ethyl 4-dimethoxyphosphorylbenzoate is CCOC(=O)c1ccc(P(=O)(OC)OC)cc1.
What is the InChIKey of ethyl 4-dimethoxyphosphorylbenzoate?
The InChIKey is VFZQZHGQSJEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5P/c1-4-16-11(12)9-5-7-10(8-6-9)17(13,14-2)15-3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-dimethoxyphosphorylbenzoate?
ethyl 4-dimethoxyphosphorylbenzoate has a molecular weight of 258.21 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-dimethoxyphosphorylbenzoate is sourced from PubChem (CID 86052648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).