[2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate

C27H22Cl2F3NO6 — CID 90004741

About [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate

[2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90004741) has the molecular formula C27H22Cl2F3NO6 and a molecular weight of 584.37 g/mol. Its IUPAC name is [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90004741
• Molecular Formula: C27H22Cl2F3NO6
• Molecular Weight: 584.37 g/mol
• Exact Mass: 583.08
• IUPAC Name: [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCN1C(=O)COc2ccc(C(O)(C(C)c3ccc(-c4ccc(Cl)c(OC(=O)O)c4)cc3Cl)C(F)(F)F)cc21
• InChI: InChI=1S/C27H22Cl2F3NO6/c1-3-33-21-12-17(6-9-22(21)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-15(10-20(18)29)16-5-8-19(28)23(11-16)39-25(35)36/h4-12,14,37H,3,13H2,1-2H3,(H,35,36)
• InChIKey: SCUICBDQBSTCRV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.37
LogP ≤ 5	7.02
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 [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90004741) is [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate is CCN1C(=O)COc2ccc(C(O)(C(C)c3ccc(-c4ccc(Cl)c(OC(=O)O)c4)cc3Cl)C(F)(F)F)cc21.

What is the InChIKey of [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is SCUICBDQBSTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3NO6/c1-3-33-21-12-17(6-9-22(21)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-15(10-20(18)29)16-5-8-19(28)23(11-16)39-25(35)36/h4-12,14,37H,3,13H2,1-2H3,(H,35,36).

What are the key properties of [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?

[2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 584.37 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90004741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).