(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 182377
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: C1(=N/C(=C\c2cc(c(cc2)OCC)OC)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)/C=C/1\N=C(OC1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO7/c1-6-29-16-8-7-13(10-17(16)25-2)9-15-22(24)30-21(23-15)14-11-18(26-3)20(28-5)19(12-14)27-4/h7-12H,6H2,1-5H3/b15-9-
• InChIKey: KQDUTNQHICTYOT-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164238287
• PubChem CID: 1753620

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4088297
• LogD (pH = 7.4): 3.4088297
• Log P: 3.4088297
• Molar Refractivity: 110.8932 cm^3
• Polarizability: 42.334232 Å^3
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds