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

• ChemBase ID: 182331
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16O5/c1-21-13-4-5-14(16(20)11-13)15(19)6-2-12-3-7-17-18(10-12)23-9-8-22-17/h2-7,10-11,20H,8-9H2,1H3/b6-2+
• InChIKey: VNJIXIJBFWSXDA-QHHAFSJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238241
• PubChem CID: 5378786

CALCULATED PROPERTIES

• Acid pKa: 8.104887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5911522
• LogD (pH = 7.4): 3.5146732
• Log P: 3.5922213
• Molar Refractivity: 86.2785 cm^3
• Polarizability: 32.76726 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds