1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84865
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O=C(c1c(cc(cc1)OC)O)/C=C/c1c(cccc1)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C17H16O4/c1-20-13-8-9-14(16(19)11-13)15(18)10-7-12-5-3-4-6-17(12)21-2/h3-11,19H,1-2H3
• InChIKey: YSOOAJSZRVJKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00205555
• PubChem SID: 162071981
• PubChem CID: 5712117

CALCULATED PROPERTIES

• Acid pKa: 8.104518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9203475
• LogD (pH = 7.4): 3.8438091
• Log P: 3.9214175
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.969835 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds