(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200139
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C22H22O3/c1-14(2)13-24-18-9-10-19-20(12-18)25-21(22(19)23)11-16-5-7-17(8-6-16)15(3)4/h5-12,15H,1,13H2,2-4H3/b21-11-
• InChIKey: ZBHGNOWSWTWLBE-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256049
• PubChem CID: 908391

CALCULATED PROPERTIES

• Molar Refractivity: 101.145 cm^3
• Polarizability: 38.534317 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.264223
• LogD (pH = 7.4): 5.264223
• Log P: 5.264223

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds