3-methylbutyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 189688
• Molecular Formular: C24H26O6
• Molecular Mass: 410.45964
• Monoisotopic Mass: 410.17293855
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCCC(C)C)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CC(CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C)C
• InChI: InChI=1S/C24H26O6/c1-15(2)10-11-27-24(26)17(4)29-19-8-9-20-21(13-19)28-14-22(23(20)25)30-18-7-5-6-16(3)12-18/h5-9,12-15,17H,10-11H2,1-4H3
• InChIKey: OKIAHRKMCJOOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: 3-methylbutyl 2-{[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164245598
• PubChem CID: 2788789

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3858185
• LogD (pH = 7.4): 5.3858185
• Log P: 5.3858185
• Molar Refractivity: 112.7896 cm^3
• Polarizability: 43.81852 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds