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

C26H21ClF3NO6 — CID 46926841

About 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

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 46926841) has the molecular formula C26H21ClF3NO6 and a molecular weight of 535.90 g/mol. Its IUPAC name is 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: 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: 46926841
• Molecular Formula: C26H21ClF3NO6
• Molecular Weight: 535.90 g/mol
• Exact Mass: 535.10
• IUPAC Name: 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)cc2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H21ClF3NO6/c1-14(19-9-8-18(12-20(19)27)37-17-6-3-15(4-7-17)24(33)34)25(35,26(28,29)30)16-5-10-22-21(11-16)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m1/s1
• InChIKey: BDXMKAFVMLAXID-DLUDVSRJSA-N
• XLogP: 5.74
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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 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 46926841) is 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 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 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)cc2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 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 BDXMKAFVMLAXID-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H21ClF3NO6/c1-14(19-9-8-18(12-20(19)27)37-17-6-3-15(4-7-17)24(33)34)25(35,26(28,29)30)16-5-10-22-21(11-16)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m1/s1.

What are the key properties of 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?

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 535.90 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 46926841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).