(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C18H12Cl2F3NO7 — CID 21279356

About (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 21279356) has the molecular formula C18H12Cl2F3NO7 and a molecular weight of 482.19 g/mol. Its IUPAC name is (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

• Compound Name: (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• PubChem CID: 21279356
• Molecular Formula: C18H12Cl2F3NO7
• Molecular Weight: 482.19 g/mol
• Exact Mass: 480.99
• IUPAC Name: (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• SMILES: CC(=O)OC(CCl)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H12Cl2F3NO7/c1-9(25)29-16(8-19)31-17(26)12-7-11(3-4-14(12)24(27)28)30-15-5-2-10(6-13(15)20)18(21,22)23/h2-7,16H,8H2,1H3
• InChIKey: UCXIRSREDDBIBI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 104.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.19
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The IUPAC name of (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 21279356) is (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

What is the SMILES notation for (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The canonical SMILES for (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is CC(=O)OC(CCl)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The InChIKey is UCXIRSREDDBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO7/c1-9(25)29-16(8-19)31-17(26)12-7-11(3-4-14(12)24(27)28)30-15-5-2-10(6-13(15)20)18(21,22)23/h2-7,16H,8H2,1H3.

What are the key properties of (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 482.19 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 21279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).