methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 200835
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H18O5/c1-13(2)12-25-16-8-9-17-18(11-16)26-19(20(17)22)10-14-4-6-15(7-5-14)21(23)24-3/h4-11H,1,12H2,2-3H3/b19-10-
• InChIKey: RFZNMWOKGHKYCQ-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164256745
• PubChem CID: 1805723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0226912
• LogD (pH = 7.4): 4.0226912
• Log P: 4.0226912
• Molar Refractivity: 98.9795 cm^3
• Polarizability: 37.48895 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds