1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one

C11H12Cl2O2 — CID 551336

IUPAC1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
SMILESCC(C)C(=O)C(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O2/c1-7(2)10(14)11(13)15-9-5-3-8(12)4-6-9/h3-7,11H,1-2H3
InChIKeyLYRBALHCSFHANM-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.51
Rot. Bonds4

About 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one

1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one (PubChem CID 551336) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
PubChem CID551336
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
SMILESCC(C)C(=O)C(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O2/c1-7(2)10(14)11(13)15-9-5-3-8(12)4-6-9/h3-7,11H,1-2H3
InChIKeyLYRBALHCSFHANM-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
1-chloro-4-(1-chloroethoxy)benzene
CID 13323363
2-(4-chlorophenoxy)propanoate
CID 4556388
2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone
CID 13295370
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
(4-chlorophenyl) acetate
CID 13410
N-[4-[2-(4-chlorophenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 17187935
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
(3R)-3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
CID 94185711
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one?
The IUPAC name of 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one (CID 551336) is 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one is CC(C)C(=O)C(Cl)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one?
The InChIKey is LYRBALHCSFHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-7(2)10(14)11(13)15-9-5-3-8(12)4-6-9/h3-7,11H,1-2H3.
What are the key properties of 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one?
1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one has a molecular weight of 247.12 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 551336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).