[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C16H18Cl3NO4 — CID 55315903

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESC=C(C)CN(CC)C(=O)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3NO4/c1-4-20(7-10(2)3)15(21)8-24-16(22)9-23-14-6-12(18)11(17)5-13(14)19/h5-6H,2,4,7-9H2,1,3H3
InChIKeyCRTBUBHQXLBAIO-UHFFFAOYSA-N
MW394.68 g/mol
LogP3.99
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 55315903) has the molecular formula C16H18Cl3NO4 and a molecular weight of 394.68 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID55315903
Molecular FormulaC16H18Cl3NO4
Molecular Weight394.68 g/mol
Exact Mass393.03
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESC=C(C)CN(CC)C(=O)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3NO4/c1-4-20(7-10(2)3)15(21)8-24-16(22)9-23-14-6-12(18)11(17)5-13(14)19/h5-6H,2,4,7-9H2,1,3H3
InChIKeyCRTBUBHQXLBAIO-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate 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

3-chloro-4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 60651738
2-(2-chlorophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78762100
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 55315118
ethyl 2-[2-methoxyethyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetate
CID 55725983
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 55310428
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 55313966
2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid
CID 61013284
2-(2-acetylphenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 112781553
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]acetate
CID 61021135
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 55315903) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is C=C(C)CN(CC)C(=O)COC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is CRTBUBHQXLBAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO4/c1-4-20(7-10(2)3)15(21)8-24-16(22)9-23-14-6-12(18)11(17)5-13(14)19/h5-6H,2,4,7-9H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 394.68 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 55315903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).