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

• ChemBase ID: 208825
• Molecular Formular: C23H13NO6
• Molecular Mass: 399.35242
• Monoisotopic Mass: 399.07428714
• SMILES: C\1(=C/2\C=C(Oc3c2cccc3)c2cc3c(OCO3)cc2)/N=C(OC1=O)c1occc1
• Canonical SMILES: O=C1OC(=N/C/1=C\1/C=C(Oc2c1cccc2)c1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C23H13NO6/c25-23-21(24-22(30-23)18-6-3-9-26-18)15-11-19(29-16-5-2-1-4-14(15)16)13-7-8-17-20(10-13)28-12-27-17/h1-11H,12H2/b21-15-
• InChIKey: XTLGKDBKQKWTKX-QNGOZBTKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264735
• PubChem CID: 1807630

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6440322
• LogD (pH = 7.4): 3.6440322
• Log P: 3.6440322
• Molar Refractivity: 106.7762 cm^3
• Polarizability: 40.2681 Å^3
• Polar Surface Area: 79.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds