4-[2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 209519
• Molecular Formular: C25H15NO5
• Molecular Mass: 409.3903
• Monoisotopic Mass: 409.09502259
• SMILES: C\1(=C/2\C=C(Oc3c2cccc3)c2cc3c(OCO3)cc2)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C\1/C=C(Oc2c1cccc2)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H15NO5/c27-25-23(26-24(31-25)15-6-2-1-3-7-15)18-13-21(30-19-9-5-4-8-17(18)19)16-10-11-20-22(12-16)29-14-28-20/h1-13H,14H2/b23-18-
• InChIKey: RWOAORARPOUTQR-NKFKGCMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)chromen-4-ylidene]-2-phenyl-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164265429
• PubChem CID: 1786826

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5837855
• LogD (pH = 7.4): 4.5837855
• Log P: 4.5837855
• Molar Refractivity: 114.3853 cm^3
• Polarizability: 43.365814 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds