4-formyl-2-methoxyphenyl 3,4-dimethoxybenzoate

• ChemBase ID: 229011
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H16O6/c1-20-13-7-5-12(9-16(13)22-3)17(19)23-14-6-4-11(10-18)8-15(14)21-2/h4-10H,1-3H3
• InChIKey: FPQDKMABOMLQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3,4-dimethoxybenzoate
• Synonyms: 3,4-Dimethoxy-benzoic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD02904135
• PubChem SID: 164284921
• PubChem CID: 2344563

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: 31.96642 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%