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

• ChemBase ID: 199367
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H22O3/c1-4-16-5-7-17(8-6-16)13-21-22(23)19-10-9-18(14-20(19)25-21)24-12-11-15(2)3/h5-11,13-14H,4,12H2,1-3H3/b21-13-
• InChIKey: UQRCZGRHLUILPP-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255277
• PubChem CID: 908086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.363839
• LogD (pH = 7.4): 5.363839
• Log P: 5.363839
• Molar Refractivity: 102.2699 cm^3
• Polarizability: 38.535164 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