4-(2,4-dichlorophenoxy)butanoic acid

C10H10Cl2O3 — CID 1489

IUPAC4-(2,4-dichlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
InChIKeyYIVXMZJTEQBPQO-UHFFFAOYSA-N
MW249.09 g/mol
LogP3.24
Rot. Bonds5

About 4-(2,4-dichlorophenoxy)butanoic acid

4-(2,4-dichlorophenoxy)butanoic acid (PubChem CID 1489) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)butanoic acid
PubChem CID1489
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name4-(2,4-dichlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
InChIKeyYIVXMZJTEQBPQO-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid?
The IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid (CID 1489) is 4-(2,4-dichlorophenoxy)butanoic acid.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)butanoic acid?
The canonical SMILES for 4-(2,4-dichlorophenoxy)butanoic acid is O=C(O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)butanoic acid?
The InChIKey is YIVXMZJTEQBPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14).
What are the key properties of 4-(2,4-dichlorophenoxy)butanoic acid?
4-(2,4-dichlorophenoxy)butanoic acid has a molecular weight of 249.09 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)butanoic acid is sourced from PubChem (CID 1489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).