4-propanoylphenyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 194947
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Oc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H20O6/c1-5-15(20)12-6-8-14(9-7-12)25-19(21)13-10-16(22-2)18(24-4)17(11-13)23-3/h6-11H,5H2,1-4H3
• InChIKey: ZLNYMOIGKUSYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanoylphenyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 4-propanoylphenyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164250857
• PubChem CID: 792047

CALCULATED PROPERTIES

• Acid pKa: 16.729864
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4198508
• LogD (pH = 7.4): 3.4198508
• Log P: 3.4198508
• Molar Refractivity: 92.2802 cm^3
• Polarizability: 35.63447 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds