6-ethyl-7-methoxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 200247
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(c(c2)CC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CC)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H16O5/c1-3-12-8-15-14(10-20(22)25-19(15)11-18(12)24-2)16-9-13-6-4-5-7-17(13)26-21(16)23/h4-11H,3H2,1-2H3
• InChIKey: FZOMBVMQSCPNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-7-methoxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164256157
• PubChem CID: 908433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7091198
• LogD (pH = 7.4): 3.7091198
• Log P: 3.7091198
• Molar Refractivity: 96.8375 cm^3
• Polarizability: 36.784664 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds