(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210287
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O)OC
• InChI: InChI=1S/C23H25NO7/c1-27-18-12-20(29-3)19(28-2)10-14(18)11-21-22(26)15-4-5-17(25)16(23(15)31-21)13-24-6-8-30-9-7-24/h4-5,10-12,25H,6-9,13H2,1-3H3/b21-11-
• InChIKey: LXDKQMKCQJJULM-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266197
• PubChem CID: 1790994

CALCULATED PROPERTIES

• Acid pKa: 6.923074
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7465882
• LogD (pH = 7.4): 1.5021304
• Log P: 1.92017
• Molar Refractivity: 116.034 cm^3
• Polarizability: 44.157066 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds