7-(3,3-dimethyl-2-oxobutoxy)-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one

• ChemBase ID: 211555
• Molecular Formular: C25H22O7
• Molecular Mass: 434.43798
• Monoisotopic Mass: 434.13655304
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCC(=O)C(C)(C)C)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCC(=O)C(C)(C)C
• InChI: InChI=1S/C25H22O7/c1-25(2,3)22(26)13-30-16-6-5-14-9-19(24(28)32-20(14)11-16)18-12-23(27)31-21-10-15(29-4)7-8-17(18)21/h5-12H,13H2,1-4H3
• InChIKey: ACBWVAZROVHGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,3-dimethyl-2-oxobutoxy)-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-(3,3-dimethyl-2-oxobutoxy)-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164267465
• PubChem CID: 4838588

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.200604
• LogD (pH = 7.4): 4.200604
• Log P: 4.200604
• Molar Refractivity: 116.9966 cm^3
• Polarizability: 44.996445 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds