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

• ChemBase ID: 200446
• Molecular Formular: C29H28O7
• Molecular Mass: 488.52842
• Monoisotopic Mass: 488.18350324
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(C(C)(C)C)cc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccc(cc2)C(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3/b23-13-
• InChIKey: POXCDQNGAHXIEU-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256356
• PubChem CID: 1757893

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9357524
• LogD (pH = 7.4): 5.9357524
• Log P: 5.9357524
• Molar Refractivity: 136.9047 cm^3
• Polarizability: 52.266144 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