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

• ChemBase ID: 196771
• Molecular Formular: C25H24O7
• Molecular Mass: 436.45386
• Monoisotopic Mass: 436.15220311
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cc(=O)oc3c1c(C)cc(c3)C)cc2
• InChI: InChI=1S/C25H24O7/c1-14-9-15(2)23-17(11-22(26)32-21(23)10-14)13-30-18-5-6-20-19(12-18)24(16(3)31-20)25(27)29-8-7-28-4/h5-6,9-12H,7-8,13H2,1-4H3
• InChIKey: BXFJXLFNBSOBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252681
• PubChem CID: 1749561

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4781637
• LogD (pH = 7.4): 4.4781637
• Log P: 4.4781637
• Molar Refractivity: 119.0072 cm^3
• Polarizability: 46.288723 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds