(2E)-3-(5-bromo-2,4-dihydro-1,3-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 198840
• Molecular Formular: C18H15BrO4
• Molecular Mass: 375.2133
• Monoisotopic Mass: 374.01537096
• SMILES: c12c(OCOC2)cc(/C=C/C(=O)c2ccc(cc2)OC)cc1Br
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cc(Br)c2c(c1)OCOC2
• InChI: InChI=1S/C18H15BrO4/c1-21-14-5-3-13(4-6-14)17(20)7-2-12-8-16(19)15-10-22-11-23-18(15)9-12/h2-9H,10-11H2,1H3/b7-2+
• InChIKey: CLSNRRDALGIFIV-FARCUNLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromo-2,4-dihydro-1,3-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(5-bromo-2,4-dihydro-1,3-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164254750
• PubChem CID: 5905138

CALCULATED PROPERTIES

• Acid pKa: 16.792048
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.158088
• LogD (pH = 7.4): 4.158088
• Log P: 4.158088
• Molar Refractivity: 91.8338 cm^3
• Polarizability: 34.932755 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds