propan-2-yl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 197533
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(C)oc2c1cc(cc2)OCc1cc(=O)oc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C25H24O6/c1-13(2)29-25(27)24-16(5)30-20-7-6-18(11-19(20)24)28-12-17-10-22(26)31-21-9-14(3)8-15(4)23(17)21/h6-11,13H,12H2,1-5H3
• InChIKey: PACFGWFFCIRIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: isopropyl 5-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164253443
• PubChem CID: 1751266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.298522
• LogD (pH = 7.4): 5.298522
• Log P: 5.298522
• Molar Refractivity: 117.1311 cm^3
• Polarizability: 45.588493 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds