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

• ChemBase ID: 201042
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)C(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-7-8-15-16(12-14)30-17(20(15)24)9-13-10-18(26-4)21(28-6)19(11-13)27-5/h7-12H,1-6H3/b17-9-
• InChIKey: UNQSZRBOAMSLPE-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256952
• PubChem CID: 1758876

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.136058
• LogD (pH = 7.4): 4.136058
• Log P: 4.136058
• Molar Refractivity: 111.2707 cm^3
• Polarizability: 42.803307 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds