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

• ChemBase ID: 216475
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)c(C)cc(c2)O
• InChI: InChI=1S/C18H14O5/c1-10-7-13(19)9-14-16(10)17(20)15(23-14)8-11-3-5-12(6-4-11)18(21)22-2/h3-9,19H,1-2H3/b15-8-
• InChIKey: SXEPGDGDXMEOCS-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272385
• PubChem CID: 8016135

CALCULATED PROPERTIES

• Acid pKa: 7.7767725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4133332
• LogD (pH = 7.4): 3.2645915
• Log P: 3.4156075
• Molar Refractivity: 86.0937 cm^3
• Polarizability: 32.07104 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds