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

• ChemBase ID: 189701
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC1CCCCC1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: O=C(OC1CCCCC1)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C24H24O6/c1-16-6-5-9-19(12-16)29-22-14-28-21-13-18(10-11-20(21)24(22)26)27-15-23(25)30-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3
• InChIKey: AKZXAPLNLPAANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245611
• PubChem CID: 1039115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.005407
• LogD (pH = 7.4): 5.005407
• Log P: 5.005407
• Molar Refractivity: 110.8877 cm^3
• Polarizability: 43.095066 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds