(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223258
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C20H19NO4/c22-17-7-6-15-19(23)18(12-14-4-2-1-3-5-14)25-20(15)16(17)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2/b18-12-
• InChIKey: QRVMSXPVWPRHQF-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279168
• PubChem CID: 7197972

CALCULATED PROPERTIES

• Acid pKa: 6.923478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2195866
• LogD (pH = 7.4): 1.9754769
• Log P: 2.3932276
• Molar Refractivity: 96.6444 cm^3
• Polarizability: 36.566586 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds