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

C25H18ClF4NO5 — CID 59507324

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

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59507324) has the molecular formula C25H18ClF4NO5 and a molecular weight of 523.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 59507324
• Molecular Formula: C25H18ClF4NO5
• Molecular Weight: 523.87 g/mol
• Exact Mass: 523.08
• IUPAC Name: 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C25H18ClF4NO5/c1-12(16-6-3-13(9-18(16)26)14-4-7-17(22(32)33)19(27)10-14)24(35,25(28,29)30)15-5-8-21-20(11-15)31(2)23(34)36-21/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m0/s1
• InChIKey: ILAMHHJHSLBEBC-MCFWBGNESA-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 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59507324) is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(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-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is ILAMHHJHSLBEBC-MCFWBGNESA-N. The full InChI is InChI=1S/C25H18ClF4NO5/c1-12(16-6-3-13(9-18(16)26)14-4-7-17(22(32)33)19(27)10-14)24(35,25(28,29)30)15-5-8-21-20(11-15)31(2)23(34)36-21/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m0/s1.

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

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-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 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59507324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).