(2E)-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 198256
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)/C=C/c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H20O5/c1-21-14-7-5-13(18(11-14)23-3)6-10-17(20)16-9-8-15(22-2)12-19(16)24-4/h5-12H,1-4H3/b10-6+
• InChIKey: SSDJNESHQBSBBC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164254166
• PubChem CID: 5720640

CALCULATED PROPERTIES

• Acid pKa: 16.255571
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2596402
• LogD (pH = 7.4): 3.2596402
• Log P: 3.2596402
• Molar Refractivity: 92.7298 cm^3
• Polarizability: 35.402653 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds