2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

C25H19Cl2F3N2O6 — CID 46926919

About 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 46926919) has the molecular formula C25H19Cl2F3N2O6 and a molecular weight of 571.34 g/mol. Its IUPAC name is 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 46926919
• Molecular Formula: C25H19Cl2F3N2O6
• Molecular Weight: 571.34 g/mol
• Exact Mass: 570.06
• IUPAC Name: 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)n2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C25H19Cl2F3N2O6/c1-12(15-5-4-14(10-17(15)26)38-20-8-6-16(23(34)35)22(27)31-20)24(36,25(28,29)30)13-3-7-19-18(9-13)32(2)21(33)11-37-19/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1
• InChIKey: QCQDRSYYELOTMN-OIRASMEMSA-N
• XLogP: 5.79
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.34
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 46926919) is 2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)n2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

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

The InChIKey is QCQDRSYYELOTMN-OIRASMEMSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O6/c1-12(15-5-4-14(10-17(15)26)38-20-8-6-16(23(34)35)22(27)31-20)24(36,25(28,29)30)13-3-7-19-18(9-13)32(2)21(33)11-37-19/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1.

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

2-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 571.34 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 46926919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).