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

• ChemBase ID: 210319
• Molecular Formular: C27H22O4
• Molecular Mass: 410.46118
• Monoisotopic Mass: 410.15180918
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1c(C)cccc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C27H22O4/c1-17-7-3-4-9-20(17)16-29-22-11-12-23-25(15-22)31-26(27(23)28)14-21-13-19-8-5-6-10-24(19)30-18(21)2/h3-15,18H,16H2,1-2H3/b26-14-
• InChIKey: ABKWXTKLZXQKEX-WGARJPEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266229
• PubChem CID: 6216831

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.549784
• LogD (pH = 7.4): 5.549784
• Log P: 5.549784
• Molar Refractivity: 122.1593 cm^3
• Polarizability: 46.23018 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds