methyl 4-[4-(hydroxymethyl)-2-methoxyphenoxymethyl]benzoate

• ChemBase ID: 192089
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: C(=O)(c1ccc(COc2c(cc(cc2)CO)OC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc(cc1OC)CO
• InChI: InChI=1S/C17H18O5/c1-20-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)21-2/h3-9,18H,10-11H2,1-2H3
• InChIKey: PUAHVZMFDIFINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(hydroxymethyl)-2-methoxyphenoxymethyl]benzoate
• IUPAC Traditional name: methyl 4-[4-(hydroxymethyl)-2-methoxyphenoxymethyl]benzoate

Database IDs

• PubChem SID: 164247999
• PubChem CID: 906068

CALCULATED PROPERTIES

• Acid pKa: 14.949274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6185036
• LogD (pH = 7.4): 2.6185036
• Log P: 2.6185036
• Molar Refractivity: 82.4382 cm^3
• Polarizability: 31.837048 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds