(2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 198863
• Molecular Formular: C26H20O3
• Molecular Mass: 380.4352
• Monoisotopic Mass: 380.1412445
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: C=Cc1ccc(cc1)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C26H20O3/c1-2-19-11-13-21(14-12-19)18-28-22-15-16-23-25(17-22)29-24(26(23)27)10-6-9-20-7-4-3-5-8-20/h2-17H,1,18H2/b9-6+,24-10-
• InChIKey: IYZRJSRSJMEUSY-AJRXITOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164254773
• PubChem CID: 1802987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.032994
• LogD (pH = 7.4): 6.032994
• Log P: 6.032994
• Molar Refractivity: 118.127 cm^3
• Polarizability: 44.38888 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds