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

• ChemBase ID: 195783
• Molecular Formular: C27H28O6
• Molecular Mass: 448.50762
• Monoisotopic Mass: 448.18858862
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(OCc3cc(=O)oc4c3c(C)cc(c4)C)ccc2oc1C(C)(C)C
• InChI: InChI=1S/C27H28O6/c1-7-30-26(29)24-19-13-18(8-9-20(19)33-25(24)27(4,5)6)31-14-17-12-22(28)32-21-11-15(2)10-16(3)23(17)21/h8-13H,7,14H2,1-6H3
• InChIKey: DVFXYQINIACRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251693
• PubChem CID: 1799373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1474433
• LogD (pH = 7.4): 6.1474433
• Log P: 6.1474433
• Molar Refractivity: 126.106 cm^3
• Polarizability: 49.270245 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds