diethyl 4-methoxyphenyl phosphate

• ChemBase ID: 5359
• Molecular Formular: C11H17O5P
• Molecular Mass: 260.223441
• Monoisotopic Mass: 260.08136027
• SMILES: O=P(OCC)(OCC)Oc1ccc(OC)cc1
• Canonical SMILES: CCOP(=O)(Oc1ccc(cc1)OC)OCC
• InChI: InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
• InChIKey: GDWXALVJBAAUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl 4-methoxyphenyl phosphate
• IUPAC Traditional name: diethyl 4-methoxyphenyl phosphate
• Synonyms: DIETHYL 4-METHOXYPHENYL PHOSPHATE

Database IDs

• PubChem SID: 99444192; 160968788
• PubChem CID: 11207678

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3276815
• LogD (pH = 7.4): 2.3276815
• Log P: 2.3276815
• Molar Refractivity: 63.8368 cm^3
• Polarizability: 25.615221 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -1.75
• Solubility (Water): 4.59e+00 g/l

DETAILS

DrugBank - DB07721

Drug information: experimental