2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid

C20H17ClF3NO7 — CID 70381962

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid (PubChem CID 70381962) has the molecular formula C20H17ClF3NO7 and a molecular weight of 475.80 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
• PubChem CID: 70381962
• Molecular Formula: C20H17ClF3NO7
• Molecular Weight: 475.80 g/mol
• Exact Mass: 475.06
• IUPAC Name: 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
• SMILES: CCOC(=O)C(C)C(C(=O)O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H17ClF3NO7/c1-3-31-19(28)10(2)17(18(26)27)13-9-12(5-6-15(13)25(29)30)32-16-7-4-11(8-14(16)21)20(22,23)24/h4-10,17H,3H2,1-2H3,(H,26,27)
• InChIKey: UFTQDNPTUPDWDX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.80
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid?

The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid (CID 70381962) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid is CCOC(=O)C(C)C(C(=O)O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid?

The InChIKey is UFTQDNPTUPDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO7/c1-3-31-19(28)10(2)17(18(26)27)13-9-12(5-6-15(13)25(29)30)32-16-7-4-11(8-14(16)21)20(22,23)24/h4-10,17H,3H2,1-2H3,(H,26,27).

What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid?

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid has a molecular weight of 475.80 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 70381962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).