4-(2-oxo-2H-chromen-3-yl)-7-propoxy-2H-chromen-2-one

• ChemBase ID: 207842
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(cc2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H16O5/c1-2-9-24-14-7-8-15-16(12-20(22)25-19(15)11-14)17-10-13-5-3-4-6-18(13)26-21(17)23/h3-8,10-12H,2,9H2,1H3
• InChIKey: AIOZFGZKEWRHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-propoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)-7-propoxychromen-2-one

Database IDs

• PubChem SID: 164263752
• PubChem CID: 1781529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6304603
• LogD (pH = 7.4): 3.6304603
• Log P: 3.6304603
• Molar Refractivity: 96.4679 cm^3
• Polarizability: 36.861088 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds