(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase ID: 198868
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C)OC
• InChI: InChI=1S/C22H22O7/c1-12(2)22(24)28-14-6-7-15-17(10-14)29-20(21(15)23)9-13-8-18(26-4)19(27-5)11-16(13)25-3/h6-12H,1-5H3/b20-9-
• InChIKey: VMXFORPACFMZAE-UKWGHVSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164254778
• PubChem CID: 1803005

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5800436
• LogD (pH = 7.4): 3.5800436
• Log P: 3.5800436
• Molar Refractivity: 106.7697 cm^3
• Polarizability: 40.96704 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds