(2E)-3-phenyl-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

• ChemBase ID: 181756
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: C(=C\c1ccccc1)/C(=O)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCCO2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+
• InChIKey: ODJXPHWGRAPWOE-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-phenyl-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164237666
• PubChem CID: 5336820

CALCULATED PROPERTIES

• Acid pKa: 16.949993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9807804
• LogD (pH = 7.4): 3.9807804
• Log P: 3.9807804
• Molar Refractivity: 87.3444 cm^3
• Polarizability: 33.327393 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds