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

• ChemBase ID: 198438
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: C(=O)(c1c(OC)cccc1OC)Oc1cc2c(C(=O)/C(=C/C=C/c3c(OC)cccc3)/O2)cc1
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C27H22O7/c1-30-20-10-5-4-8-17(20)9-6-13-23-26(28)19-15-14-18(16-24(19)34-23)33-27(29)25-21(31-2)11-7-12-22(25)32-3/h4-16H,1-3H3/b9-6+,23-13-
• InChIKey: ZHLFJKBSABABIV-YTJYUMJPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254348
• PubChem CID: 1802374

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9179115
• LogD (pH = 7.4): 4.9179115
• Log P: 4.9179115
• Molar Refractivity: 128.5574 cm^3
• Polarizability: 48.429432 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds