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

• ChemBase ID: 198187
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)c(ccc(c1)C)O
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(C)ccc2O)cc(c1OC)OC
• InChI: InChI=1S/C19H20O5/c1-12-5-7-15(20)14(9-12)16(21)8-6-13-10-17(22-2)19(24-4)18(11-13)23-3/h5-11,20H,1-4H3/b8-6+
• InChIKey: XNHZULULTMZKCX-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254097
• PubChem CID: 5932664

CALCULATED PROPERTIES

• Acid pKa: 8.54663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.27678
• LogD (pH = 7.4): 4.2474475
• Log P: 4.277168
• Molar Refractivity: 93.2887 cm^3
• Polarizability: 35.256798 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds