5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C25H18ClF4NO5 — CID 59507329

About 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59507329) has the molecular formula C25H18ClF4NO5 and a molecular weight of 523.87 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 59507329
• Molecular Formula: C25H18ClF4NO5
• Molecular Weight: 523.87 g/mol
• Exact Mass: 523.08
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: C[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C25H18ClF4NO5/c1-12(16-6-3-14(10-18(16)26)13-4-7-19(27)17(9-13)22(32)33)24(35,25(28,29)30)15-5-8-20-21(11-15)36-23(34)31(20)2/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
• InChIKey: VYWPXURULZUBTR-OIRASMEMSA-N
• XLogP: 5.84
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59507329) is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F.

What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is VYWPXURULZUBTR-OIRASMEMSA-N. The full InChI is InChI=1S/C25H18ClF4NO5/c1-12(16-6-3-14(10-18(16)26)13-4-7-19(27)17(9-13)22(32)33)24(35,25(28,29)30)15-5-8-20-21(11-15)36-23(34)31(20)2/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1.

What are the key properties of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 523.87 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59507329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).