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

C25H19ClF3NO6 — CID 90004854

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

[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90004854) has the molecular formula C25H19ClF3NO6 and a molecular weight of 521.88 g/mol. Its IUPAC name is [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90004854
• Molecular Formula: C25H19ClF3NO6
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.09
• IUPAC Name: [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
• SMILES: CC(c1ccc(-c2cccc(OC(=O)O)c2)cc1Cl)C(O)(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C25H19ClF3NO6/c1-13(18-8-6-15(11-19(18)26)14-4-3-5-17(10-14)35-23(32)33)24(34,25(27,28)29)16-7-9-20-21(12-16)36-22(31)30(20)2/h3-13,34H,1-2H3,(H,32,33)
• InChIKey: CTRXAYGRUPTWQB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90004854) is [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.

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

The canonical SMILES for [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is CC(c1ccc(-c2cccc(OC(=O)O)c2)cc1Cl)C(O)(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F.

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

The InChIKey is CTRXAYGRUPTWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO6/c1-13(18-8-6-15(11-19(18)26)14-4-3-5-17(10-14)35-23(32)33)24(34,25(27,28)29)16-7-9-20-21(12-16)36-22(31)30(20)2/h3-13,34H,1-2H3,(H,32,33).

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

[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 521.88 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90004854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).