5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

C25H19Cl2F3N2O6 — CID 59507325

About 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 59507325) has the molecular formula C25H19Cl2F3N2O6 and a molecular weight of 571.34 g/mol. Its IUPAC name is 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 59507325
• Molecular Formula: C25H19Cl2F3N2O6
• Molecular Weight: 571.34 g/mol
• Exact Mass: 570.06
• IUPAC Name: 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
• InChI: InChI=1S/C25H19Cl2F3N2O6/c1-12(16-5-4-15(9-17(16)26)38-22-18(27)7-13(10-31-22)23(34)35)24(36,25(28,29)30)14-3-6-19-20(8-14)37-11-21(33)32(19)2/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1
• InChIKey: WNONBTSDZCSITO-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 59507325) is 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F.

What is the InChIKey of 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

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

What are the key properties of 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-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 5-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 59507325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).