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

• ChemBase ID: 200728
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O)OC
• InChI: InChI=1S/C23H18O7/c1-13-7-8-14(28-13)12-20-22(24)16-10-9-15(11-19(16)30-20)29-23(25)21-17(26-2)5-4-6-18(21)27-3/h4-12H,1-3H3/b20-12-
• InChIKey: VZVMSKSPEHMDHJ-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256638
• PubChem CID: 1758750

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.808175
• LogD (pH = 7.4): 3.808175
• Log P: 3.808175
• Molar Refractivity: 109.3162 cm^3
• Polarizability: 41.13331 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds