methyl 4-(2,4-dichlorophenoxy)butanoate

C11H12Cl2O3 — CID 1490

IUPACmethyl 4-(2,4-dichlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyNKXSNMCGZZWMMW-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.33
Rot. Bonds5

About methyl 4-(2,4-dichlorophenoxy)butanoate

methyl 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 1490) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is methyl 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dichlorophenoxy)butanoate
PubChem CID1490
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Namemethyl 4-(2,4-dichlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyNKXSNMCGZZWMMW-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of methyl 4-(2,4-dichlorophenoxy)butanoate (CID 1490) is methyl 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for methyl 4-(2,4-dichlorophenoxy)butanoate is COC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is NKXSNMCGZZWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2,4-dichlorophenoxy)butanoate?
methyl 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 263.12 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 1490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).