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]phenyl]-2-methoxybenzoic acid

C26H21ClF3NO6 — CID 59507343

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]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic acid (PubChem CID 59507343) 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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic acid
• PubChem CID: 59507343
• 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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1C(=O)O
• InChI: InChI=1S/C26H21ClF3NO6/c1-13(25(35,26(28,29)30)16-6-9-21-20(12-16)31(2)24(34)37-21)17-7-4-14(10-19(17)27)15-5-8-18(23(32)33)22(11-15)36-3/h4-13,35H,1-3H3,(H,32,33)/t13-,25-/m1/s1
• InChIKey: HOHWDELNBPCEMN-YMXBGEKHSA-N
• XLogP: 5.71
• 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	535.90
LogP ≤ 5	5.71
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]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic acid (CID 59507343) 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]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1C(=O)O.

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]phenyl]-2-methoxybenzoic acid?

The InChIKey is HOHWDELNBPCEMN-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21ClF3NO6/c1-13(25(35,26(28,29)30)16-6-9-21-20(12-16)31(2)24(34)37-21)17-7-4-14(10-19(17)27)15-5-8-18(23(32)33)22(11-15)36-3/h4-13,35H,1-3H3,(H,32,33)/t13-,25-/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]phenyl]-2-methoxybenzoic 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]phenyl]-2-methoxybenzoic acid has a molecular weight of 535.90 g/mol, XLogP of 5.71, 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]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 59507343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).