3-(naphthalen-1-yloxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 210803
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C21H14O5/c1-13(22)25-15-9-10-17-19(11-15)24-12-20(21(17)23)26-18-8-4-6-14-5-2-3-7-16(14)18/h2-12H,1H3
• InChIKey: DMVKBJOFBDYTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yloxy)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(naphthalen-1-yloxy)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164266713
• PubChem CID: 905889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8232465
• LogD (pH = 7.4): 3.8232465
• Log P: 3.8232465
• Molar Refractivity: 95.098 cm^3
• Polarizability: 37.803238 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds