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

• ChemBase ID: 195238
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(cc2)OCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C24H22O6/c1-5-27-24(26)23-15(4)29-19-7-6-17(11-18(19)23)28-12-16-10-21(25)30-20-9-13(2)8-14(3)22(16)20/h6-11H,5,12H2,1-4H3
• InChIKey: GHJLKESBPBTIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251148
• PubChem CID: 1522851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.881947
• LogD (pH = 7.4): 4.881947
• Log P: 4.881947
• Molar Refractivity: 112.7123 cm^3
• Polarizability: 43.74767 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds