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

• ChemBase ID: 191336
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: C(=O)(Oc1c(/C=C/C(=O)c2ccccc2)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccccc1/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C23H18O4/c1-26-20-14-11-19(12-15-20)23(25)27-22-10-6-5-9-18(22)13-16-21(24)17-7-3-2-4-8-17/h2-16H,1H3/b16-13+
• InChIKey: BNPRJFYEIHLUSP-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247246
• PubChem CID: 5862898

CALCULATED PROPERTIES

• Acid pKa: 16.184708
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.394089
• LogD (pH = 7.4): 5.394089
• Log P: 5.394089
• Molar Refractivity: 105.1431 cm^3
• Polarizability: 40.004997 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds