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

• ChemBase ID: 223273
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H16O6/c1-12(2)21(24)26-14-7-8-15-16(11-20(23)27-19(15)10-14)17-9-13-5-3-4-6-18(13)28-22(17)25/h3-12H,1-2H3
• InChIKey: CNVYUABUWCRREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279183
• PubChem CID: 7198192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7595842
• LogD (pH = 7.4): 3.7595842
• Log P: 3.7595842
• Molar Refractivity: 101.0659 cm^3
• Polarizability: 38.784786 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