(2E)-3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

• ChemBase ID: 182326
• Molecular Formular: C18H15BrO4
• Molecular Mass: 375.2133
• Monoisotopic Mass: 374.01537096
• SMILES: c1(C(=O)/C=C/c2c3c(cc(c2)Br)COCO3)c(ccc(c1)C)O
• Canonical SMILES: Brc1cc(/C=C/C(=O)c2cc(C)ccc2O)c2c(c1)COCO2
• InChI: InChI=1S/C18H15BrO4/c1-11-2-4-16(20)15(6-11)17(21)5-3-12-7-14(19)8-13-9-22-10-23-18(12)13/h2-8,20H,9-10H2,1H3/b5-3+
• InChIKey: VNPPMVHBQZPIFM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164238236
• PubChem CID: 5930411

CALCULATED PROPERTIES

• Log P: 5.1756153
• Molar Refractivity: 92.3927 cm^3
• Polarizability: 34.794556 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 8.546275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.175228
• LogD (pH = 7.4): 5.1458716

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds