4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

C25H18ClF4NO6 — CID 59507307

About 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 59507307) has the molecular formula C25H18ClF4NO6 and a molecular weight of 539.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• PubChem CID: 59507307
• Molecular Formula: C25H18ClF4NO6
• Molecular Weight: 539.87 g/mol
• Exact Mass: 539.08
• IUPAC Name: 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C25H18ClF4NO6/c1-12(24(35,25(28,29)30)13-3-8-21-20(9-13)31(2)23(34)37-21)16-6-4-14(10-18(16)26)36-15-5-7-17(22(32)33)19(27)11-15/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
• InChIKey: ZUHHUGLYLZPGGJ-OIRASMEMSA-N
• XLogP: 5.97
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 59507307) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

The InChIKey is ZUHHUGLYLZPGGJ-OIRASMEMSA-N. The full InChI is InChI=1S/C25H18ClF4NO6/c1-12(24(35,25(28,29)30)13-3-8-21-20(9-13)31(2)23(34)37-21)16-6-4-14(10-18(16)26)36-15-5-7-17(22(32)33)19(27)11-15/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1.

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

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 539.87 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 59507307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).