(2E)-3-(3,6-dimethyl-1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 181484
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(c2c(o1)cc(cc2)C)C)/C=C/C(=O)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H18O4/c1-12-4-6-15-13(2)19(24-20(15)10-12)9-8-17(21)16-7-5-14(23-3)11-18(16)22/h4-11,22H,1-3H3/b9-8+
• InChIKey: PIBCCHFCJFFQPW-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,6-dimethyl-1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,6-dimethyl-1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164237394
• PubChem CID: 5939148

CALCULATED PROPERTIES

• Acid pKa: 8.100797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1839767
• LogD (pH = 7.4): 5.1068377
• Log P: 5.185056
• Molar Refractivity: 94.1221 cm^3
• Polarizability: 36.36524 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds