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

• ChemBase ID: 182037
• Molecular Formular: C21H16O4
• Molecular Mass: 332.34934
• Monoisotopic Mass: 332.10485899
• SMILES: c1(c(c2c(cc1)cccc2)O)C(=O)/C=C/c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O4/c22-18(17-8-7-15-3-1-2-4-16(15)21(17)23)9-5-14-6-10-19-20(13-14)25-12-11-24-19/h1-10,13,23H,11-12H2/b9-5+
• InChIKey: KPLQKFBNNJWNED-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237947
• PubChem CID: 5911788

CALCULATED PROPERTIES

• Acid pKa: 7.8051977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7372403
• LogD (pH = 7.4): 4.596603
• Log P: 4.7393694
• Molar Refractivity: 96.2655 cm^3
• Polarizability: 37.767223 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds