(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201748
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H20O4/c1-15(2)14-25-17-11-12-18-21(13-17)26-20(22(18)23)10-6-8-16-7-4-5-9-19(16)24-3/h4-13H,1,14H2,2-3H3/b8-6+,20-10-
• InChIKey: SYHNAGSCZCTRCU-RQIKSRJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257658
• PubChem CID: 1762050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3887587
• LogD (pH = 7.4): 4.3887587
• Log P: 4.3887587
• Molar Refractivity: 103.736 cm^3
• Polarizability: 39.03947 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds