(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 199715
• Molecular Formular: C28H26O7
• Molecular Mass: 474.50184
• Monoisotopic Mass: 474.16785317
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/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\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C28H26O7/c1-16(2)18-8-6-17(7-9-18)12-23-26(29)21-11-10-20(15-22(21)35-23)34-28(30)19-13-24(31-3)27(33-5)25(14-19)32-4/h6-16H,1-5H3/b23-12-
• InChIKey: XAYVUHSZBCVZJG-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164255625
• PubChem CID: 1755986

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.635705
• LogD (pH = 7.4): 5.635705
• Log P: 5.635705
• Molar Refractivity: 132.4296 cm^3
• Polarizability: 50.427696 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds