(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase ID: 198820
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H18O5/c1-28-21-12-6-5-8-17(21)11-7-13-22-24(26)20-15-14-19(16-23(20)30-22)29-25(27)18-9-3-2-4-10-18/h2-16H,1H3/b11-7+,22-13-
• InChIKey: HJQXXYFIBFMMDE-QWQNUTRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl benzoate

Database IDs

• PubChem SID: 164254730
• PubChem CID: 1802833

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: 43.383324 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