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-carboxylic acid

C24H17Cl2F3N2O6 — CID 59507349

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 59507349) has the molecular formula C24H17Cl2F3N2O6 and a molecular weight of 557.31 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 59507349
• Molecular Formula: C24H17Cl2F3N2O6
• Molecular Weight: 557.31 g/mol
• Exact Mass: 556.04
• IUPAC Name: 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-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)n2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)12-3-7-18-17(9-12)31(2)22(34)37-18)14-5-4-13(10-16(14)25)36-19-8-6-15(21(32)33)20(26)30-19/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1
• InChIKey: VFROALBHGLFVJA-QVQLBTGDSA-N
• XLogP: 5.88
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.31
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 59507349) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)n2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

What is the InChIKey of 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-carboxylic acid?

The InChIKey is VFROALBHGLFVJA-QVQLBTGDSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)12-3-7-18-17(9-12)31(2)22(34)37-18)14-5-4-13(10-16(14)25)36-19-8-6-15(21(32)33)20(26)30-19/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1.

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 557.31 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 59507349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).