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

• ChemBase ID: 201760
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C)OC
• InChI: InChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-18(10-15)28-21(22(16)23)9-14-8-19(25-4)20(26-5)11-17(14)24-3/h6-11H,1,12H2,2-5H3/b21-9-
• InChIKey: NMGLQCVYIGZBEB-NKVSQWTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257670
• PubChem CID: 1762084

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5462003
• LogD (pH = 7.4): 3.5462003
• Log P: 3.5462003
• Molar Refractivity: 106.3438 cm^3
• Polarizability: 40.63085 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