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

• ChemBase ID: 198414
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H22O5/c1-14(2)9-10-26-16-6-7-17-19(13-16)27-21(22(17)23)12-15-5-8-18(24-3)20(11-15)25-4/h5-9,11-13H,10H2,1-4H3/b21-12-
• InChIKey: OLDVCVUIKQUWPR-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254324
• PubChem CID: 1802301

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0905066
• LogD (pH = 7.4): 4.0905066
• Log P: 4.0905066
• Molar Refractivity: 105.5541 cm^3
• Polarizability: 39.94621 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds