1-(4-acetyl-2-chlorophenoxy)butan-2-one

C12H13ClO3 — CID 99578755

IUPAC1-(4-acetyl-2-chlorophenoxy)butan-2-one
SMILESCCC(=O)COc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-3-10(15)7-16-12-5-4-9(8(2)14)6-11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyVNHGJRXRXGXFIU-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-acetyl-2-chlorophenoxy)butan-2-one

1-(4-acetyl-2-chlorophenoxy)butan-2-one (PubChem CID 99578755) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-(4-acetyl-2-chlorophenoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-acetyl-2-chlorophenoxy)butan-2-one
PubChem CID99578755
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name1-(4-acetyl-2-chlorophenoxy)butan-2-one
SMILESCCC(=O)COc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-3-10(15)7-16-12-5-4-9(8(2)14)6-11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyVNHGJRXRXGXFIU-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
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1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
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1-[3-chloro-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2-chlorophenoxy)butan-2-one?
The IUPAC name of 1-(4-acetyl-2-chlorophenoxy)butan-2-one (CID 99578755) is 1-(4-acetyl-2-chlorophenoxy)butan-2-one.
What is the SMILES notation for 1-(4-acetyl-2-chlorophenoxy)butan-2-one?
The canonical SMILES for 1-(4-acetyl-2-chlorophenoxy)butan-2-one is CCC(=O)COc1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-(4-acetyl-2-chlorophenoxy)butan-2-one?
The InChIKey is VNHGJRXRXGXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-10(15)7-16-12-5-4-9(8(2)14)6-11(12)13/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(4-acetyl-2-chlorophenoxy)butan-2-one?
1-(4-acetyl-2-chlorophenoxy)butan-2-one has a molecular weight of 240.69 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2-chlorophenoxy)butan-2-one is sourced from PubChem (CID 99578755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).