3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 44220
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C(=C\c1cc2c(OCO2)cc1)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12O4/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9,17H,10H2/b7-1+
• InChIKey: AZEHEBLLFINCCX-LREOWRDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one; (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one; (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2-propen-1-one; 4'-Hydroxy-3,4-(methylenedioxy)chalcone; 3-(1,3-Benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2-propen-1-one

Database IDs

• CAS Number: 19152-39-7
• MDL Number: MFCD00076038
• PubChem SID: 162048983
• PubChem CID: 5468276

CALCULATED PROPERTIES

• Acid pKa: 7.873238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2081704
• LogD (pH = 7.4): 3.0850322
• Log P: 3.2099934
• Molar Refractivity: 74.6248 cm^3
• Polarizability: 28.39607 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%