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

• ChemBase ID: 200634
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C20H16O5/c1-13(21)24-15-10-11-16-19(12-15)25-18(20(16)22)9-5-7-14-6-3-4-8-17(14)23-2/h3-12H,1-2H3/b7-5+,18-9-
• InChIKey: QYDOKNZJULADHA-NXLLQJLMSA-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 acetate
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164256544
• PubChem CID: 1758425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1790798
• LogD (pH = 7.4): 3.1790798
• Log P: 3.1790798
• Molar Refractivity: 94.9605 cm^3
• Polarizability: 35.66168 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds