(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase ID: 199562
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C25H18O5/c1-28-19-12-10-18(11-13-19)25(27)29-20-14-15-21-23(16-20)30-22(24(21)26)9-5-8-17-6-3-2-4-7-17/h2-16H,1H3/b8-5+,22-9-
• InChIKey: IIBQFFHPXRVWFA-UPFJJGCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164255472
• PubChem CID: 1803934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.233254
• LogD (pH = 7.4): 5.233254
• Log P: 5.233254
• Molar Refractivity: 115.631 cm^3
• Polarizability: 43.381443 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds