(2Z)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219771
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OC/C=C/c1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC/C=C/c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3/b10-7+,23-14-
• InChIKey: ZTGBLCKWTGTTRV-SXJABBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275681
• PubChem CID: 16409663

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.905978
• LogD (pH = 7.4): 4.905978
• Log P: 4.905978
• Molar Refractivity: 127.8303 cm^3
• Polarizability: 48.450924 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds