ethyl 2-(2,4,5-trichlorophenoxy)pentanoate

C13H15Cl3O3 — CID 83038818

IUPACethyl 2-(2,4,5-trichlorophenoxy)pentanoate
SMILESCCCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl3O3/c1-3-5-11(13(17)18-4-2)19-12-7-9(15)8(14)6-10(12)16/h6-7,11H,3-5H2,1-2H3
InChIKeyVXRJGJJUGKPFFF-UHFFFAOYSA-N
MW325.62 g/mol
LogP4.76
Rot. Bonds6

About ethyl 2-(2,4,5-trichlorophenoxy)pentanoate

ethyl 2-(2,4,5-trichlorophenoxy)pentanoate (PubChem CID 83038818) has the molecular formula C13H15Cl3O3 and a molecular weight of 325.62 g/mol. Its IUPAC name is ethyl 2-(2,4,5-trichlorophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2,4,5-trichlorophenoxy)pentanoate
PubChem CID83038818
Molecular FormulaC13H15Cl3O3
Molecular Weight325.62 g/mol
Exact Mass324.01
IUPAC Nameethyl 2-(2,4,5-trichlorophenoxy)pentanoate
SMILESCCCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl3O3/c1-3-5-11(13(17)18-4-2)19-12-7-9(15)8(14)6-10(12)16/h6-7,11H,3-5H2,1-2H3
InChIKeyVXRJGJJUGKPFFF-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate
CID 83042105
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
CID 63567597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,5-trichlorophenoxy)pentanoate?
The IUPAC name of ethyl 2-(2,4,5-trichlorophenoxy)pentanoate (CID 83038818) is ethyl 2-(2,4,5-trichlorophenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(2,4,5-trichlorophenoxy)pentanoate?
The canonical SMILES for ethyl 2-(2,4,5-trichlorophenoxy)pentanoate is CCCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,4,5-trichlorophenoxy)pentanoate?
The InChIKey is VXRJGJJUGKPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O3/c1-3-5-11(13(17)18-4-2)19-12-7-9(15)8(14)6-10(12)16/h6-7,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(2,4,5-trichlorophenoxy)pentanoate?
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate has a molecular weight of 325.62 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,5-trichlorophenoxy)pentanoate is sourced from PubChem (CID 83038818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).