4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid

C12H13Cl2NO4 — CID 43241696

IUPAC4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18)
InChIKeyJVVCWBUGYSQUCH-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.35
Rot. Bonds7

About 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid

4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid (PubChem CID 43241696) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
PubChem CID43241696
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18)
InChIKeyJVVCWBUGYSQUCH-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-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-(2,5-dichlorophenoxy)-N-(3-ethoxypropyl)acetamide
CID 84601595
2-(2,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 19165328
2-(2,5-dichlorophenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119504659
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
CID 43239214
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 18266874
2-(2,5-dichlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660167
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
N-(3-aminooxypropyl)-2-(2,4-dichlorophenoxy)acetamide
CID 39401573
2-(2,4-dichlorophenoxy)-N-(6-hydrazinyl-6-oxohexyl)acetamide
CID 68958426
2-(2,5-dichlorophenoxy)-N-(2-hydroxypropyl)acetamide
CID 43394146
4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
CID 43239243

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid (CID 43241696) is 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid?
The InChIKey is JVVCWBUGYSQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid?
4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic 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-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).