4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid

C12H13Cl2NO4 — CID 9156378

IUPAC4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4/c13-8-1-2-10(9(14)7-8)19-6-5-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyQMMKONLTOMDPEX-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.35
Rot. Bonds7

About 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid

4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 9156378) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
PubChem CID9156378
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4/c13-8-1-2-10(9(14)7-8)19-6-5-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyQMMKONLTOMDPEX-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20992336
4-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide;hydrochloride
CID 120561480
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-2-fluorobenzamide
CID 60551379
4-(2,4-dichlorophenoxy)-N-(3-methylsulfonylpropyl)butanamide
CID 60550353
N-(3-aminobutyl)-3-(2,4-dichlorophenoxy)propanamide;hydrochloride
CID 119498285
2-(2,4-dichlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 26268404
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid (CID 9156378) is 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid?
The InChIKey is QMMKONLTOMDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c13-8-1-2-10(9(14)7-8)19-6-5-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid?
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 306.14 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9156378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).