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

C26H21ClF3NO6 — CID 90004748

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

[4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90004748) has the molecular formula C26H21ClF3NO6 and a molecular weight of 535.90 g/mol. Its IUPAC name is [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90004748
• Molecular Formula: C26H21ClF3NO6
• Molecular Weight: 535.90 g/mol
• Exact Mass: 535.10
• IUPAC Name: [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
• SMILES: CC(c1cc(-c2ccc(OC(=O)O)cc2)ccc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H21ClF3NO6/c1-14(19-11-16(5-9-20(19)27)15-3-7-18(8-4-15)37-24(33)34)25(35,26(28,29)30)17-6-10-22-21(12-17)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)
• InChIKey: HWYDIUJJQKTXOF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 96.30 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	535.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90004748) is [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.

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

The canonical SMILES for [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is CC(c1cc(-c2ccc(OC(=O)O)cc2)ccc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

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

The InChIKey is HWYDIUJJQKTXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO6/c1-14(19-11-16(5-9-20(19)27)15-3-7-18(8-4-15)37-24(33)34)25(35,26(28,29)30)17-6-10-22-21(12-17)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34).

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

[4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 535.90 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90004748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).