(2E)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 186182
• Molecular Formular: C18H16O2
• Molecular Mass: 264.31844
• Monoisotopic Mass: 264.11502975
• SMILES: c12c(OC(C2)C)ccc(c1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H16O2/c1-13-11-16-12-15(8-10-18(16)20-13)17(19)9-7-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b9-7+
• InChIKey: DPPSBECEYJCNCQ-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164242092
• PubChem CID: 6273338

CALCULATED PROPERTIES

• Molar Refractivity: 81.0686 cm^3
• Polarizability: 30.747637 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.090965
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1891174
• LogD (pH = 7.4): 4.1891174
• Log P: 4.1891174

PROPERTIES

Product Information

• Description: 2 Stereoisomers 9:1
• Classification: Derivatives & analogs of Natural Compounds