propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate

C11H11Cl3O3 — CID 7160

IUPACpropan-2-yl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3
InChIKeySXHQLHGHMREHMX-UHFFFAOYSA-N
MW297.56 g/mol
LogP3.98
Rot. Bonds4

About propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate

propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 7160) has the molecular formula C11H11Cl3O3 and a molecular weight of 297.56 g/mol. Its IUPAC name is propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID7160
Molecular FormulaC11H11Cl3O3
Molecular Weight297.56 g/mol
Exact Mass295.98
IUPAC Namepropan-2-yl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3
InChIKeySXHQLHGHMREHMX-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.56
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate (CID 7160) is propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate is CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is SXHQLHGHMREHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate?
propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 297.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 7160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).