methyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate

• ChemBase ID: 119086
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C17H16O5/c1-20-16-8-3-12(10-18)9-14(16)11-22-15-6-4-13(5-7-15)17(19)21-2/h3-10H,11H2,1-2H3
• InChIKey: CMRKNNHJCWZXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
• Synonyms: methyl 4-((5-formyl-2-methoxybenzyl)oxy)benzoate

Database IDs

• PubChem SID: 162107288
• PubChem CID: 927603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0983558
• LogD (pH = 7.4): 3.0983558
• Log P: 3.0983558
• Molar Refractivity: 82.2063 cm^3
• Polarizability: 31.276602 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds