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

• ChemBase ID: 201453
• Molecular Formular: C27H22O4
• Molecular Mass: 410.46118
• Monoisotopic Mass: 410.15180918
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H22O4/c1-18(2)21-11-8-20(9-12-21)16-25-27(29)23-14-13-22(17-24(23)31-25)30-26(28)15-10-19-6-4-3-5-7-19/h3-18H,1-2H3/b15-10+,25-16-
• InChIKey: UYZOSKCWXUQPGR-FUPWBYONSA-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 (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164257363
• PubChem CID: 1759993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.64731
• LogD (pH = 7.4): 6.64731
• Log P: 6.64731
• Molar Refractivity: 122.7857 cm^3
• Polarizability: 46.42421 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds