(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201702
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC=C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H24O6/c1-14(2)8-9-28-16-6-7-17-18(13-16)29-19(22(17)24)10-15-11-20(25-3)23(27-5)21(12-15)26-4/h6-8,10-13H,9H2,1-5H3/b19-10-
• InChIKey: MNDDRLXFXYXIRC-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257612
• PubChem CID: 1761424

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9328353
• LogD (pH = 7.4): 3.9328353
• Log P: 3.9328353
• Molar Refractivity: 112.0173 cm^3
• Polarizability: 42.47089 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds