ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate

C18H16ClF3N2O6 — CID 54531452

About ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate

ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate (PubChem CID 54531452) has the molecular formula C18H16ClF3N2O6 and a molecular weight of 448.78 g/mol. Its IUPAC name is ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
• PubChem CID: 54531452
• Molecular Formula: C18H16ClF3N2O6
• Molecular Weight: 448.78 g/mol
• Exact Mass: 448.06
• IUPAC Name: ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
• SMILES: CCOC(=O)NCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H16ClF3N2O6/c1-2-28-17(25)23-7-8-29-16-10-12(4-5-14(16)24(26)27)30-15-6-3-11(9-13(15)19)18(20,21)22/h3-6,9-10H,2,7-8H2,1H3,(H,23,25)
• InChIKey: YWVSPXGPJZCCKW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate?

The IUPAC name of ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate (CID 54531452) is ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate.

What is the SMILES notation for ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate?

The canonical SMILES for ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate is CCOC(=O)NCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate?

The InChIKey is YWVSPXGPJZCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O6/c1-2-28-17(25)23-7-8-29-16-10-12(4-5-14(16)24(26)27)30-15-6-3-11(9-13(15)19)18(20,21)22/h3-6,9-10H,2,7-8H2,1H3,(H,23,25).

What are the key properties of ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate?

ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate has a molecular weight of 448.78 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate is sourced from PubChem (CID 54531452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).