(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl morpholine-4-carboxylate

• ChemBase ID: 202058
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N1CCOCC1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N1CCOCC1
• InChI: InChI=1S/C22H21NO7/c1-26-17-6-3-14(11-19(17)27-2)12-20-21(24)16-5-4-15(13-18(16)30-20)29-22(25)23-7-9-28-10-8-23/h3-6,11-13H,7-10H2,1-2H3/b20-12-
• InChIKey: BPOLWCMPCFZSEI-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl morpholine-4-carboxylate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl morpholine-4-carboxylate

Database IDs

• PubChem SID: 164257968
• PubChem CID: 1762977

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.389499
• LogD (pH = 7.4): 2.389499
• Log P: 2.389499
• Molar Refractivity: 108.6497 cm^3
• Polarizability: 41.414295 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds