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

• ChemBase ID: 201919
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C24H18O5/c1-27-24(26)18-9-7-17(8-10-18)15-28-19-11-12-20-21(14-19)29-22(23(20)25)13-16-5-3-2-4-6-16/h2-14H,15H2,1H3/b22-13-
• InChIKey: OLDVXQAGIXGXAO-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257829
• PubChem CID: 1638239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.772553
• LogD (pH = 7.4): 4.772553
• Log P: 4.772553
• Molar Refractivity: 110.1474 cm^3
• Polarizability: 41.79331 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