(2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209944
• Molecular Formular: C28H22O4
• Molecular Mass: 422.47188
• Monoisotopic Mass: 422.15180918
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: C=Cc1ccc(cc1)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C28H22O4/c1-3-19-8-10-20(11-9-19)17-30-23-12-13-24-26(16-23)32-27(28(24)29)15-22-14-21-6-4-5-7-25(21)31-18(22)2/h3-16,18H,1,17H2,2H3/b27-15-
• InChIKey: UYDXGQPUMFKCOG-DICXZTSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265854
• PubChem CID: 16403038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.773065
• LogD (pH = 7.4): 5.773065
• Log P: 5.773065
• Molar Refractivity: 126.8044 cm^3
• Polarizability: 47.988884 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds