(2Z)-6-[(4-ethenylphenyl)methoxy]-2-(furan-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201212
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: C=Cc1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C22H16O4/c1-2-15-5-7-16(8-6-15)14-25-18-9-10-19-20(12-18)26-21(22(19)23)13-17-4-3-11-24-17/h2-13H,1,14H2/b21-13-
• InChIKey: SRHKGEZDUNWYSJ-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-(furan-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257122
• PubChem CID: 1759319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.566025
• LogD (pH = 7.4): 4.566025
• Log P: 4.566025
• Molar Refractivity: 100.1993 cm^3
• Polarizability: 37.75882 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds