2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate

C20H18Cl2F3NO9 — CID 158908895

About 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate

2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate (PubChem CID 158908895) has the molecular formula C20H18Cl2F3NO9 and a molecular weight of 544.26 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate.

Molecular Properties

• Compound Name: 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate
• PubChem CID: 158908895
• Molecular Formula: C20H18Cl2F3NO9
• Molecular Weight: 544.26 g/mol
• Exact Mass: 543.03
• IUPAC Name: 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate
• SMILES: CC(Oc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)(C(=O)O)[N+](=O)[O-].CCOC(=O)CO
• InChI: InChI=1S/C16H10Cl2F3NO6.C4H8O3/c1-15(14(23)24,22(25)26)28-10-4-2-3-9(7-10)27-13-11(17)5-8(6-12(13)18)16(19,20)21;1-2-7-4(6)3-5/h2-7H,1H3,(H,23,24);5H,2-3H2,1H3
• InChIKey: JGJVQKZIEDUSDH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.26
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate?

The IUPAC name of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate (CID 158908895) is 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate.

What is the SMILES notation for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate?

The canonical SMILES for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate is CC(Oc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)(C(=O)O)[N+](=O)[O-].CCOC(=O)CO.

What is the InChIKey of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate?

The InChIKey is JGJVQKZIEDUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO6.C4H8O3/c1-15(14(23)24,22(25)26)28-10-4-2-3-9(7-10)27-13-11(17)5-8(6-12(13)18)16(19,20)21;1-2-7-4(6)3-5/h2-7H,1H3,(H,23,24);5H,2-3H2,1H3.

What are the key properties of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate?

2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate has a molecular weight of 544.26 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate is sourced from PubChem (CID 158908895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).