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]-2-fluorobenzoic acid

C26H20ClF4NO5 — CID 46927607

About 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]-2-fluorobenzoic acid

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]-2-fluorobenzoic acid (PubChem CID 46927607) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is 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]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 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]-2-fluorobenzoic acid
• PubChem CID: 46927607
• Molecular Formula: C26H20ClF4NO5
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.10
• IUPAC Name: 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]-2-fluorobenzoic acid
• SMILES: C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H20ClF4NO5/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: OAELQOGVRJYDPN-CANCMXDXSA-N
• XLogP: 5.75
• 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	537.89
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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]-2-fluorobenzoic acid?

The IUPAC name of 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]-2-fluorobenzoic acid (CID 46927607) is 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]-2-fluorobenzoic acid.

What is the SMILES notation for 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]-2-fluorobenzoic acid?

The canonical SMILES for 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]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 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]-2-fluorobenzoic acid?

The InChIKey is OAELQOGVRJYDPN-CANCMXDXSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/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 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]-2-fluorobenzoic acid?

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]-2-fluorobenzoic acid has a molecular weight of 537.89 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46927607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).