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

• ChemBase ID: 201346
• Molecular Formular: C27H24O9
• Molecular Mass: 492.47406
• Monoisotopic Mass: 492.14203235
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2c(OC)cccc2OC)cc(c1OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-18-7-6-8-19(31-2)24(18)27(29)35-16-9-10-17-20(14-16)36-21(25(17)28)11-15-12-22(32-3)26(34-5)23(13-15)33-4/h6-14H,1-5H3/b21-11-
• InChIKey: MRNNPVYPNDYARH-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257256
• PubChem CID: 1759653

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.0753536
• LogD (pH = 7.4): 4.0753536
• Log P: 4.0753536
• Molar Refractivity: 131.1652 cm^3
• Polarizability: 50.065056 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds