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

• ChemBase ID: 210017
• Molecular Formular: C26H19NO5
• Molecular Mass: 425.43276
• Monoisotopic Mass: 425.12632271
• SMILES: C\1(=C/2\C=C(Oc3c2cccc3)c2cc(c(cc2)OC)OC)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1=C/C(=C\2/N=C(OC2=O)c2ccccc2)/c2c(O1)cccc2
• InChI: InChI=1S/C26H19NO5/c1-29-21-13-12-17(14-23(21)30-2)22-15-19(18-10-6-7-11-20(18)31-22)24-26(28)32-25(27-24)16-8-4-3-5-9-16/h3-15H,1-2H3/b24-19-
• InChIKey: FCEDIGZIPNZKIN-CLCOLTQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265927
• PubChem CID: 6046039

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.64521
• LogD (pH = 7.4): 4.64521
• Log P: 4.64521
• Molar Refractivity: 121.5448 cm^3
• Polarizability: 45.938126 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds