2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl propanoate

• ChemBase ID: 223164
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H14O6/c1-2-19(22)25-13-7-8-14-15(11-20(23)26-18(14)10-13)16-9-12-5-3-4-6-17(12)27-21(16)24/h3-11H,2H2,1H3
• InChIKey: IRPWYXBPCATLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279074
• PubChem CID: 7198255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2165978
• LogD (pH = 7.4): 3.2165978
• Log P: 3.2165978
• Molar Refractivity: 96.4914 cm^3
• Polarizability: 36.948376 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds