4-formylphenyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 228972
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Oc1ccc(C=O)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C17H16O6/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-10H,1-3H3
• InChIKey: GYFRVOXKAMQGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 4-formylphenyl 3,4,5-trimethoxybenzoate
• Synonyms: 3,4,5-Trimethoxy-benzoic acid 4-formyl-phenyl ester

Database IDs

• MDL Number: MFCD00394529
• PubChem SID: 164284882
• PubChem CID: 780699

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8741698
• LogD (pH = 7.4): 2.8741698
• Log P: 2.8741698
• Molar Refractivity: 83.8345 cm^3
• Polarizability: 31.966738 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%