(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase ID: 199485
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: C(=O)(c1c(OC)cccc1OC)Oc1cc2c(C(=O)/C(=C/C=C/c3ccccc3)/O2)cc1
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O)OC
• InChI: InChI=1S/C26H20O6/c1-29-20-11-7-12-21(30-2)24(20)26(28)31-18-14-15-19-23(16-18)32-22(25(19)27)13-6-10-17-8-4-3-5-9-17/h3-16H,1-2H3/b10-6+,22-13-
• InChIKey: DQKAQYMMVPTNJI-ZLBXDVNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl 2,6-dimethoxybenzoate

Database IDs

• PubChem SID: 164255395
• PubChem CID: 1803660

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.075583
• LogD (pH = 7.4): 5.075583
• Log P: 5.075583
• Molar Refractivity: 122.0942 cm^3
• Polarizability: 45.904324 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds