2-chloro-4-[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]benzoic acid

C26H20Cl2F3NO6 — CID 46926840

About 2-chloro-4-[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]benzoic acid

2-chloro-4-[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]benzoic acid (PubChem CID 46926840) has the molecular formula C26H20Cl2F3NO6 and a molecular weight of 570.35 g/mol. Its IUPAC name is 2-chloro-4-[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]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[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]benzoic acid
• PubChem CID: 46926840
• Molecular Formula: C26H20Cl2F3NO6
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.06
• IUPAC Name: 2-chloro-4-[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]benzoic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H20Cl2F3NO6/c1-13(17-6-4-15(10-19(17)27)38-16-5-7-18(24(34)35)20(28)11-16)25(36,26(29,30)31)14-3-8-22-21(9-14)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m1/s1
• InChIKey: FXPWLEXOWAKVFZ-YMXBGEKHSA-N
• XLogP: 6.39
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[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]benzoic acid?

The IUPAC name of 2-chloro-4-[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]benzoic acid (CID 46926840) is 2-chloro-4-[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]benzoic acid.

What is the SMILES notation for 2-chloro-4-[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]benzoic acid?

The canonical SMILES for 2-chloro-4-[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]benzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 2-chloro-4-[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]benzoic acid?

The InChIKey is FXPWLEXOWAKVFZ-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO6/c1-13(17-6-4-15(10-19(17)27)38-16-5-7-18(24(34)35)20(28)11-16)25(36,26(29,30)31)14-3-8-22-21(9-14)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m1/s1.

What are the key properties of 2-chloro-4-[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]benzoic acid?

2-chloro-4-[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]benzoic acid has a molecular weight of 570.35 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[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]benzoic acid is sourced from PubChem (CID 46926840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).