methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 223594
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12O/C(=C\c3ccc(C(=O)OC)cc3)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C22H21NO6/c1-27-22(26)15-4-2-14(3-5-15)12-19-20(25)16-6-7-18(24)17(21(16)29-19)13-23-8-10-28-11-9-23/h2-7,12,24H,8-11,13H2,1H3/b19-12-
• InChIKey: ZMGASYMGJSMVHC-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164279504
• PubChem CID: 7197960

CALCULATED PROPERTIES

• Acid pKa: 6.9234734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2230637
• LogD (pH = 7.4): 1.9789495
• Log P: 2.396704
• Molar Refractivity: 108.6697 cm^3
• Polarizability: 41.00833 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds