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

C26H21Cl2F3N2O6 — CID 46927001

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

2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 46927001) has the molecular formula C26H21Cl2F3N2O6 and a molecular weight of 585.36 g/mol. Its IUPAC name is 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 46927001
• Molecular Formula: C26H21Cl2F3N2O6
• Molecular Weight: 585.36 g/mol
• Exact Mass: 584.07
• IUPAC Name: 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
• SMILES: CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(Oc4ccc(C(=O)O)c(Cl)n4)cc3Cl)C(F)(F)F)cc21
• InChI: InChI=1S/C26H21Cl2F3N2O6/c1-3-33-19-10-14(4-8-20(19)38-12-22(33)34)25(37,26(29,30)31)13(2)16-6-5-15(11-18(16)27)39-21-9-7-17(24(35)36)23(28)32-21/h4-11,13,37H,3,12H2,1-2H3,(H,35,36)/t13-,25-/m1/s1
• InChIKey: LLNLTLOGWUFFON-YMXBGEKHSA-N
• XLogP: 6.18
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	6.18
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)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 46927001) is 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid is CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(Oc4ccc(C(=O)O)c(Cl)n4)cc3Cl)C(F)(F)F)cc21.

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

The InChIKey is LLNLTLOGWUFFON-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O6/c1-3-33-19-10-14(4-8-20(19)38-12-22(33)34)25(37,26(29,30)31)13(2)16-6-5-15(11-18(16)27)39-21-9-7-17(24(35)36)23(28)32-21/h4-11,13,37H,3,12H2,1-2H3,(H,35,36)/t13-,25-/m1/s1.

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

2-chloro-6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 585.36 g/mol, XLogP of 6.18, 7 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)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 46927001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).