methyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 200779
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O)C
• InChI: InChI=1S/C22H20O6/c1-14(22(24)26-3)27-16-11-12-17-20(13-16)28-19(21(17)23)10-6-8-15-7-4-5-9-18(15)25-2/h4-14H,1-3H3/b8-6+,19-10-
• InChIKey: PUMCGWKIDDDTMY-YZFGBBDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164256689
• PubChem CID: 6536233

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.606789
• LogD (pH = 7.4): 3.606789
• Log P: 3.606789
• Molar Refractivity: 105.6389 cm^3
• Polarizability: 40.04916 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds