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

• ChemBase ID: 228999
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H16O6/c1-20-13-7-12(8-14(9-13)21-2)17(19)23-15-5-4-11(10-18)6-16(15)22-3/h4-10H,1-3H3
• InChIKey: ITSFOEMPYJDTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3,5-dimethoxybenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3,5-dimethoxybenzoate
• Synonyms: 3,5-Dimethoxy-benzoic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD02903988
• PubChem SID: 164284909
• PubChem CID: 2341874

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: 31.965483 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.204

Product Information

• Purity: 95%