methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate

• ChemBase ID: 192778
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: C(=O)(c1ccc(COc2c(cc(C(OC(=O)C)CC)cc2)OC)cc1)OC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OCc1ccc(cc1)C(=O)OC)OC(=O)C
• InChI: InChI=1S/C21H24O6/c1-5-18(27-14(2)22)17-10-11-19(20(12-17)24-3)26-13-15-6-8-16(9-7-15)21(23)25-4/h6-12,18H,5,13H2,1-4H3
• InChIKey: XICTVIAXPGBATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate
• IUPAC Traditional name: methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate

Database IDs

• PubChem SID: 164248688
• PubChem CID: 2925953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9987264
• LogD (pH = 7.4): 3.9987264
• Log P: 3.9987264
• Molar Refractivity: 100.5325 cm^3
• Polarizability: 39.352463 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds