6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid

C28H25ClF4N2O6 — CID 142868652

About 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid

6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid (PubChem CID 142868652) has the molecular formula C28H25ClF4N2O6 and a molecular weight of 596.96 g/mol. Its IUPAC name is 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid
• PubChem CID: 142868652
• Molecular Formula: C28H25ClF4N2O6
• Molecular Weight: 596.96 g/mol
• Exact Mass: 596.13
• IUPAC Name: 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid
• SMILES: CC.CCOc1cc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)ccc1F.O=CO
• InChI: InChI=1S/C25H17ClF4N2O4.C2H6.CH2O2/c1-3-33-22-12-15(5-8-19(22)27)34-23-13(2)32(24-17-7-4-14(26)10-21(17)36-31-24)20-9-6-16(11-18(20)23)35-25(28,29)30;1-2;2-1-3/h4-12H,3H2,1-2H3;1-2H3;1H,(H,2,3)
• InChIKey: OVDPLXWAEPPGLS-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.96
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid?

The IUPAC name of 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid (CID 142868652) is 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid.

What is the SMILES notation for 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid?

The canonical SMILES for 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid is CC.CCOc1cc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)ccc1F.O=CO.

What is the InChIKey of 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid?

The InChIKey is OVDPLXWAEPPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N2O4.C2H6.CH2O2/c1-3-33-22-12-15(5-8-19(22)27)34-23-13(2)32(24-17-7-4-14(26)10-21(17)36-31-24)20-9-6-16(11-18(20)23)35-25(28,29)30;1-2;2-1-3/h4-12H,3H2,1-2H3;1-2H3;1H,(H,2,3).

What are the key properties of 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid?

6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid has a molecular weight of 596.96 g/mol, XLogP of 8.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(3-ethoxy-4-fluorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]-1,2-benzoxazole;ethane;formic acid is sourced from PubChem (CID 142868652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).