(2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 195486
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)11-13)15(20)8-5-12-9-17(23-2)19(25-4)18(10-12)24-3/h5-11,21H,1-4H3/b8-5+
• InChIKey: NHIYSMJCFMKYPL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164251396
• PubChem CID: 5919800

CALCULATED PROPERTIES

• Acid pKa: 8.104868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6050057
• LogD (pH = 7.4): 3.528524
• Log P: 3.6060748
• Molar Refractivity: 94.7107 cm^3
• Polarizability: 36.023865 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds