4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid

C13H15Cl2NO4 — CID 43239301

IUPAC4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-8(13(19)16-6-2-3-12(17)18)20-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19)(H,17,18)
InChIKeyMHPMNAMXFQPZKF-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.74
Rot. Bonds7

About 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid

4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid (PubChem CID 43239301) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
PubChem CID43239301
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-8(13(19)16-6-2-3-12(17)18)20-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19)(H,17,18)
InChIKeyMHPMNAMXFQPZKF-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.74
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

2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxypropyl]propanamide
CID 39950205
4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 64672107
N-[2-(benzenesulfonyl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 55734024
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-methylbutyl]propanamide
CID 2291416
(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
CID 7160349
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid?
The IUPAC name of 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid (CID 43239301) is 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid?
The InChIKey is MHPMNAMXFQPZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-8(13(19)16-6-2-3-12(17)18)20-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid?
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid has a molecular weight of 320.17 g/mol, XLogP of 2.74, 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)propanoylamino]butanoic acid is sourced from PubChem (CID 43239301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).