2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

C21H16Cl2F3N3O6 — CID 70533697

IUPAC2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCCn1ccnc1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-7-6-28-5-4-27-11-28)34-18-10-14(2-3-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h2-5,8-12H,6-7H2,1H3
InChIKeyBJNGSBNHVCMKCH-UHFFFAOYSA-N
MW534.27 g/mol
LogP5.92
Rot. Bonds9

About 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (PubChem CID 70533697) has the molecular formula C21H16Cl2F3N3O6 and a molecular weight of 534.27 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
PubChem CID70533697
Molecular FormulaC21H16Cl2F3N3O6
Molecular Weight534.27 g/mol
Exact Mass533.04
IUPAC Name2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCCn1ccnc1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-7-6-28-5-4-27-11-28)34-18-10-14(2-3-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h2-5,8-12H,6-7H2,1H3
InChIKeyBJNGSBNHVCMKCH-UHFFFAOYSA-N
XLogP5.92
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
CID 15278962
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
N-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]acetamide
CID 14209901
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide
CID 118166522

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The IUPAC name of 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (CID 70533697) is 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.
What is the SMILES notation for 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The canonical SMILES for 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is CC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The InChIKey is BJNGSBNHVCMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-7-6-28-5-4-27-11-28)34-18-10-14(2-3-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate has a molecular weight of 534.27 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 70533697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).