[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate

C26H20ClF4NO6 — CID 90004441

About [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate

[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate (PubChem CID 90004441) has the molecular formula C26H20ClF4NO6 and a molecular weight of 553.89 g/mol. Its IUPAC name is [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate
• PubChem CID: 90004441
• Molecular Formula: C26H20ClF4NO6
• Molecular Weight: 553.89 g/mol
• Exact Mass: 553.09
• IUPAC Name: [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate
• SMILES: COC(=O)Oc1ccc(-c2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C26H20ClF4NO6/c1-13(25(35,26(29,30)31)15-5-9-22-21(11-15)32(2)23(33)38-22)17-7-4-14(10-19(17)27)18-8-6-16(12-20(18)28)37-24(34)36-3/h4-13,35H,1-3H3
• InChIKey: OTLGSKULDXZBGQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate?

The IUPAC name of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate (CID 90004441) is [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate.

What is the SMILES notation for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate?

The canonical SMILES for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate is COC(=O)Oc1ccc(-c2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)c(F)c1.

What is the InChIKey of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate?

The InChIKey is OTLGSKULDXZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO6/c1-13(25(35,26(29,30)31)15-5-9-22-21(11-15)32(2)23(33)38-22)17-7-4-14(10-19(17)27)18-8-6-16(12-20(18)28)37-24(34)36-3/h4-13,35H,1-3H3.

What are the key properties of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate?

[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate has a molecular weight of 553.89 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate is sourced from PubChem (CID 90004441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).