4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C25H19ClF4N2O5 — CID 66697279

About 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 66697279) has the molecular formula C25H19ClF4N2O5 and a molecular weight of 538.88 g/mol. Its IUPAC name is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 66697279
• Molecular Formula: C25H19ClF4N2O5
• Molecular Weight: 538.88 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: CC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1cnc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C25H19ClF4N2O5/c1-12(16-5-3-13(7-18(16)26)14-4-6-17(23(34)35)19(27)8-14)24(36,25(28,29)30)15-9-20-22(31-10-15)37-11-21(33)32(20)2/h3-10,12,36H,11H2,1-2H3,(H,34,35)
• InChIKey: TUYJZFHSBBVOEZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 66697279) is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is CC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1cnc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is TUYJZFHSBBVOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O5/c1-12(16-5-3-13(7-18(16)26)14-4-6-17(23(34)35)19(27)8-14)24(36,25(28,29)30)15-9-20-22(31-10-15)37-11-21(33)32(20)2/h3-10,12,36H,11H2,1-2H3,(H,34,35).

What are the key properties of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 538.88 g/mol, XLogP of 5.15, 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-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 66697279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).