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

• ChemBase ID: 201344
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-19(13-17)25-20(21(18)22)12-15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3/b20-12-
• InChIKey: PWWFVJJYHOBKPL-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257254
• PubChem CID: 1759649

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.248178
• LogD (pH = 7.4): 4.248178
• Log P: 4.248178
• Molar Refractivity: 99.0909 cm^3
• Polarizability: 37.429466 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds