(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219203
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(cc2)OC/C=C/c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C25H18O5/c26-25-20-10-9-19(27-12-4-7-17-5-2-1-3-6-17)15-22(20)30-24(25)14-18-8-11-21-23(13-18)29-16-28-21/h1-11,13-15H,12,16H2/b7-4+,24-14-
• InChIKey: TWWBHDKHGLHXPD-PPDLDXRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275113
• PubChem CID: 16409118

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0022254
• LogD (pH = 7.4): 5.0022254
• Log P: 5.0022254
• Molar Refractivity: 114.2076 cm^3
• Polarizability: 43.358448 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds