ethyl 4-({2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 201937
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C24H24O6/c1-5-27-24(26)17-6-8-18(9-7-17)30-23-16(4)29-21-14-19(28-13-12-15(2)3)10-11-20(21)22(23)25/h6-12,14H,5,13H2,1-4H3
• InChIKey: GGSQVIUQXWFFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: ethyl 4-({2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164257847
• PubChem CID: 1762583

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.992441
• LogD (pH = 7.4): 4.992441
• Log P: 4.992441
• Molar Refractivity: 115.6898 cm^3
• Polarizability: 43.621258 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds