1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

• ChemBase ID: 83819
• Molecular Formular: C24H20O4
• Molecular Mass: 372.4132
• Monoisotopic Mass: 372.13615912
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H20O4/c25-21(12-10-18-11-13-23-24(16-18)27-15-14-26-23)20-8-4-5-9-22(20)28-17-19-6-2-1-3-7-19/h1-13,16H,14-15,17H2
• InChIKey: TYWWUXORZPJQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one; (2E)-1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one; (2E)-1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180095
• PubChem SID: 162070936
• PubChem CID: 5709349

CALCULATED PROPERTIES

• Acid pKa: 16.44631
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9702597
• LogD (pH = 7.4): 4.9702597
• Log P: 4.9702597
• Molar Refractivity: 108.9102 cm^3
• Polarizability: 41.753826 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds