(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 212218
• Molecular Formular: C28H22O4
• Molecular Mass: 422.47188
• Monoisotopic Mass: 422.15180918
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(cc2)OC/C=C/c1ccccc1
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C28H22O4/c1-19-22(16-21-11-5-6-12-25(21)31-19)17-27-28(29)24-14-13-23(18-26(24)32-27)30-15-7-10-20-8-3-2-4-9-20/h2-14,16-19H,15H2,1H3/b10-7+,27-17-
• InChIKey: XJCFVHQRPKCYFF-ZYWUUAAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1-benzofuran-3-one

Database IDs

• PubChem SID: 164268128
• PubChem CID: 6532943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6462784
• LogD (pH = 7.4): 5.6462784
• Log P: 5.6462784
• Molar Refractivity: 127.4367 cm^3
• Polarizability: 47.995197 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