4-formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 80836
• Molecular Formular: C18H18O7
• Molecular Mass: 346.33132
• Monoisotopic Mass: 346.10525292
• SMILES: O(c1c(cc(cc1)C=O)OC)C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3
• InChIKey: HVTQNCJLDBFXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate
• Synonyms: 4-formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate

Database IDs

• MDL Number: MFCD00118266
• PubChem SID: 162067955
• PubChem CID: 736552

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7164986
• LogD (pH = 7.4): 2.7164986
• Log P: 2.7164986
• Molar Refractivity: 90.2977 cm^3
• Polarizability: 34.511745 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true