ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate

C12H12Cl3NO4 — CID 2725562

IUPACethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl3NO4/c1-2-19-10(17)7-20-9-5-3-8(4-6-9)16-11(18)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyIQQFJBCENUSLAH-UHFFFAOYSA-N
MW340.59 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate

ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate (PubChem CID 2725562) has the molecular formula C12H12Cl3NO4 and a molecular weight of 340.59 g/mol. Its IUPAC name is ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
PubChem CID2725562
Molecular FormulaC12H12Cl3NO4
Molecular Weight340.59 g/mol
Exact Mass338.98
IUPAC Nameethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl3NO4/c1-2-19-10(17)7-20-9-5-3-8(4-6-9)16-11(18)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyIQQFJBCENUSLAH-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]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

ethyl 2-[4-(2,2-diphenylpropanoylamino)phenoxy]acetate
CID 100781586
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
3-amino-N-(4-ethoxyphenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119670707
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272649
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-ethylphenoxy)acetate
CID 7844920
ethyl 2-[4-(benzenesulfonamido)phenoxy]acetate
CID 23470984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate (CID 2725562) is ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate?
The InChIKey is IQQFJBCENUSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4/c1-2-19-10(17)7-20-9-5-3-8(4-6-9)16-11(18)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate?
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate has a molecular weight of 340.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate is sourced from PubChem (CID 2725562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).