2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl 3,4-dimethoxybenzoate

• ChemBase ID: 192338
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: C(=O)(Oc1c(/C=C/C(=O)c2ccccc2)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccccc1/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C24H20O5/c1-27-22-15-13-19(16-23(22)28-2)24(26)29-21-11-7-6-10-18(21)12-14-20(25)17-8-4-3-5-9-17/h3-16H,1-2H3/b14-12+
• InChIKey: RSAHIELLERVXSQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164248248
• PubChem CID: 5736216

CALCULATED PROPERTIES

• Acid pKa: 16.184633
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2364182
• LogD (pH = 7.4): 5.2364182
• Log P: 5.2364182
• Molar Refractivity: 111.6063 cm^3
• Polarizability: 42.516872 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds