(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate

C13H13Cl3O3 — CID 91695210

IUPAC(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl3O3/c1-3-13(4-2,11(16)17)12(18)19-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3
InChIKeyAMJJUTPUPNPMGX-UHFFFAOYSA-N
MW323.60 g/mol
LogP4.47
Rot. Bonds5

About (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate

(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91695210) has the molecular formula C13H13Cl3O3 and a molecular weight of 323.60 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91695210
Molecular FormulaC13H13Cl3O3
Molecular Weight323.60 g/mol
Exact Mass321.99
IUPAC Name(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl3O3/c1-3-13(4-2,11(16)17)12(18)19-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3
InChIKeyAMJJUTPUPNPMGX-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate (CID 91695210) is (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is AMJJUTPUPNPMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O3/c1-3-13(4-2,11(16)17)12(18)19-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3.
What are the key properties of (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate?
(2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 323.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91695210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).