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

• ChemBase ID: 207991
• Molecular Formular: C20H13NO5
• Molecular Mass: 347.32092
• Monoisotopic Mass: 347.07937252
• SMILES: C\1(=C\2/C(=O)OC(=N2)C)/C=C(Oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1=N/C(=C\2/C=C(Oc3c2cccc3)c2ccc3c(c2)OCO3)/C(=O)O1
• InChI: InChI=1S/C20H13NO5/c1-11-21-19(20(22)25-11)14-9-17(26-15-5-3-2-4-13(14)15)12-6-7-16-18(8-12)24-10-23-16/h2-9H,10H2,1H3/b19-14-
• InChIKey: KLRNHUZIWVCAIQ-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263901
• PubChem CID: 1782115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7296112
• LogD (pH = 7.4): 2.7296112
• Log P: 2.7296112
• Molar Refractivity: 93.7148 cm^3
• Polarizability: 35.647865 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds