(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 198396
• Molecular Formular: C26H22O3
• Molecular Mass: 382.45108
• Monoisotopic Mass: 382.15689456
• SMILES: C\1(=C\c2ccc(c3ccccc3)cc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccc(cc1)c1ccccc1)/C2=O)C
• InChI: InChI=1S/C26H22O3/c1-18(2)14-15-28-22-12-13-23-24(17-22)29-25(26(23)27)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3/b25-16-
• InChIKey: DCSBDZCBGZDFNZ-XYGWBWBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164254306
• PubChem CID: 1802231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0530744
• LogD (pH = 7.4): 6.0530744
• Log P: 6.0530744
• Molar Refractivity: 117.7639 cm^3
• Polarizability: 45.951756 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds