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

C26H20Cl2F3NO6 — CID 90004512

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

[2-chloro-4-[3-chloro-4-[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 90004512) has the molecular formula C26H20Cl2F3NO6 and a molecular weight of 570.35 g/mol. Its IUPAC name is [2-chloro-4-[3-chloro-4-[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: [2-chloro-4-[3-chloro-4-[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: 90004512
• Molecular Formula: C26H20Cl2F3NO6
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.06
• IUPAC Name: [2-chloro-4-[3-chloro-4-[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(c1ccc(-c2ccc(OC(=O)O)c(Cl)c2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C26H20Cl2F3NO6/c1-13(17-6-3-14(9-18(17)27)15-4-7-21(19(28)10-15)38-24(34)35)25(36,26(29,30)31)16-5-8-22-20(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)
• InChIKey: NLOOQNCKKHVEGU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	6.63
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-4-[3-chloro-4-[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 [2-chloro-4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90004512) is [2-chloro-4-[3-chloro-4-[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 [2-chloro-4-[3-chloro-4-[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 [2-chloro-4-[3-chloro-4-[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(c1ccc(-c2ccc(OC(=O)O)c(Cl)c2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of [2-chloro-4-[3-chloro-4-[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 NLOOQNCKKHVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO6/c1-13(17-6-3-14(9-18(17)27)15-4-7-21(19(28)10-15)38-24(34)35)25(36,26(29,30)31)16-5-8-22-20(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35).

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

[2-chloro-4-[3-chloro-4-[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 570.35 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[3-chloro-4-[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 90004512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).