methyl 4-(4-formyl-2-methoxyphenoxymethyl)benzoate

• ChemBase ID: 228983
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C(=O)(c1ccc(COc2c(cc(C=O)cc2)OC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C17H16O5/c1-20-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)21-2/h3-10H,11H2,1-2H3
• InChIKey: SXQFUFPFCNTWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-formyl-2-methoxyphenoxymethyl)benzoate
• IUPAC Traditional name: methyl 4-(4-formyl-2-methoxyphenoxymethyl)benzoate
• Synonyms: 4-(4-Formyl-2-methoxy-phenoxymethyl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD01893327
• PubChem SID: 164284893
• PubChem CID: 877933

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: 31.278597 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%