methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

• ChemBase ID: 177310
• Molecular Formular: C18H15ClN2O4
• Molecular Mass: 358.7757
• Monoisotopic Mass: 358.07203465
• SMILES: c1c(cc2c(c1)nc(cn2)Oc1ccc(cc1)O[C@@H](C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-16-9-12(19)3-8-15(16)21-17/h3-11H,1-2H3/t11-/m1/s1
• InChIKey: YGHJGQYNECSZDY-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• IUPAC Traditional name: methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• Synonyms: (2R)-2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoic Acid Methyl Ester; (R)-2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoic Acid Methyl Ester; Xylofop-methyl; (R)-Quizalofop Methyl

Database IDs

• CAS Number: 76578-71-7
• PubChem SID: 164233220
• PubChem CID: 12884154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0328364
• LogD (pH = 7.4): 4.032838
• Log P: 4.032838
• Molar Refractivity: 90.6203 cm^3
• Polarizability: 37.066418 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Q826100

Post-emergence herbicide for control of grassy weeds in broad-leaved crops. Herbicide.

REFERENCES

• Corbett, T., et al.: Cancer Res., 42, 1707 (1982)
• Branda, R., et al.: Biochem. Pharmacol., 38, 3521 (1982)
• Corbett, T., et al.: J. Exper. Therap. Oncol., 1, 95 (1982)