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

• ChemBase ID: 199162
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O)OC
• InChI: InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3/b24-14-
• InChIKey: PBXOTQWYLMQFLF-OYKKKHCWSA-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 2,6-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2,6-dimethoxybenzoate

Database IDs

• PubChem SID: 164255072
• PubChem CID: 1754488

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7933764
• LogD (pH = 7.4): 5.7933764
• Log P: 5.7933764
• Molar Refractivity: 125.9664 cm^3
• Polarizability: 47.904747 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds