methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate

C25H19Cl2F3N2O6 — CID 59507373

About methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 59507373) has the molecular formula C25H19Cl2F3N2O6 and a molecular weight of 571.34 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
• PubChem CID: 59507373
• Molecular Formula: C25H19Cl2F3N2O6
• Molecular Weight: 571.34 g/mol
• Exact Mass: 570.06
• IUPAC Name: methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1Cl
• InChI: InChI=1S/C25H19Cl2F3N2O6/c1-12(24(35,25(28,29)30)13-4-8-19-18(10-13)32(2)23(34)38-19)15-6-5-14(11-17(15)26)37-20-9-7-16(21(27)31-20)22(33)36-3/h4-12,35H,1-3H3/t12-,24-/m1/s1
• InChIKey: CYLBXAVTYSITTJ-OIRASMEMSA-N
• XLogP: 5.97
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.34
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The IUPAC name of methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (CID 59507373) is methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1Cl.

What is the InChIKey of methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The InChIKey is CYLBXAVTYSITTJ-OIRASMEMSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O6/c1-12(24(35,25(28,29)30)13-4-8-19-18(10-13)32(2)23(34)38-19)15-6-5-14(11-17(15)26)37-20-9-7-16(21(27)31-20)22(33)36-3/h4-12,35H,1-3H3/t12-,24-/m1/s1.

What are the key properties of methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 571.34 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 59507373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).