(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 209052
• Molecular Formular: C29H24O8
• Molecular Mass: 500.49606
• Monoisotopic Mass: 500.14711773
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C29H24O8/c1-16-18(11-17-7-5-6-8-22(17)35-16)12-24-27(30)21-10-9-20(15-23(21)37-24)36-29(31)19-13-25(32-2)28(34-4)26(14-19)33-3/h5-16H,1-4H3/b24-12-
• InChIKey: NIMMMPORSDGCMR-MSXFZWOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164264962
• PubChem CID: 16402575

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.6579823
• LogD (pH = 7.4): 4.6579823
• Log P: 4.6579823
• Molar Refractivity: 137.2348 cm^3
• Polarizability: 52.07108 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds