ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate

C15H20ClNO4 — CID 4077817

IUPACethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C15H20ClNO4/c1-3-20-15(19)10-17-14(18)5-4-8-21-13-7-6-12(16)9-11(13)2/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyHRFRWWOEBMNWDZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.49
Rot. Bonds8

About ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate

ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate (PubChem CID 4077817) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
PubChem CID4077817
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C15H20ClNO4/c1-3-20-15(19)10-17-14(18)5-4-8-21-13-7-6-12(16)9-11(13)2/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyHRFRWWOEBMNWDZ-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]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 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
CID 4125851
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 4795998
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate (CID 4077817) is ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate is CCOC(=O)CNC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate?
The InChIKey is HRFRWWOEBMNWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-20-15(19)10-17-14(18)5-4-8-21-13-7-6-12(16)9-11(13)2/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate?
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate has a molecular weight of 313.78 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate is sourced from PubChem (CID 4077817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).