2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid

C26H20Cl2F3NO5 — CID 46927677

About 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid

2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (PubChem CID 46927677) has the molecular formula C26H20Cl2F3NO5 and a molecular weight of 554.35 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
• PubChem CID: 46927677
• Molecular Formula: C26H20Cl2F3NO5
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.07
• IUPAC Name: 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
• SMILES: C[C@@H](c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H20Cl2F3NO5/c1-13(17-6-3-14(9-19(17)27)15-4-7-18(24(34)35)20(28)10-15)25(36,26(29,30)31)16-5-8-22-21(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m0/s1
• InChIKey: SQWXTGDSJKEBJZ-CANCMXDXSA-N
• XLogP: 6.27
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (CID 46927677) is 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?

The InChIKey is SQWXTGDSJKEBJZ-CANCMXDXSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO5/c1-13(17-6-3-14(9-19(17)27)15-4-7-18(24(34)35)20(28)10-15)25(36,26(29,30)31)16-5-8-22-21(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m0/s1.

What are the key properties of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?

2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 554.35 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46927677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).