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

• ChemBase ID: 208013
• Molecular Formular: C27H22O5
• Molecular Mass: 426.46058
• Monoisotopic Mass: 426.1467238
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C27H22O5/c1-17-20(13-18-7-3-6-10-24(18)31-17)14-26-27(28)22-12-11-21(15-25(22)32-26)30-16-19-8-4-5-9-23(19)29-2/h3-15,17H,16H2,1-2H3/b26-14-
• InChIKey: RTEUYVDLVWAUKU-WGARJPEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263923
• PubChem CID: 16402033

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8786917
• LogD (pH = 7.4): 4.8786917
• Log P: 4.8786917
• Molar Refractivity: 123.5813 cm^3
• Polarizability: 46.97152 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds