1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

C21H20ClF3N2O8 — CID 70404604

About 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (PubChem CID 70404604) has the molecular formula C21H20ClF3N2O8 and a molecular weight of 520.84 g/mol. Its IUPAC name is 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
• PubChem CID: 70404604
• Molecular Formula: C21H20ClF3N2O8
• Molecular Weight: 520.84 g/mol
• Exact Mass: 520.09
• IUPAC Name: 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
• SMILES: CCOC(=O)NC(C)OC(=O)CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H20ClF3N2O8/c1-3-32-20(29)26-12(2)34-19(28)8-9-33-18-11-14(5-6-16(18)27(30)31)35-17-7-4-13(10-15(17)22)21(23,24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,26,29)
• InChIKey: OZCYNELMASEARK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.84
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?

The IUPAC name of 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (CID 70404604) is 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

What is the SMILES notation for 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?

The canonical SMILES for 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is CCOC(=O)NC(C)OC(=O)CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?

The InChIKey is OZCYNELMASEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O8/c1-3-32-20(29)26-12(2)34-19(28)8-9-33-18-11-14(5-6-16(18)27(30)31)35-17-7-4-13(10-15(17)22)21(23,24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,26,29).

What are the key properties of 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?

1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate has a molecular weight of 520.84 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 70404604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).