3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one

C11H12Cl2O — CID 91619444

IUPAC3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCCl)c(C)c1Cl
InChIInChI=1S/C11H12Cl2O/c1-7-3-4-9(8(2)11(7)13)10(14)5-6-12/h3-4H,5-6H2,1-2H3
InChIKeyUMYLOUBXVSJSCA-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.77
Rot. Bonds3

About 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one

3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one (PubChem CID 91619444) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
PubChem CID91619444
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCCl)c(C)c1Cl
InChIInChI=1S/C11H12Cl2O/c1-7-3-4-9(8(2)11(7)13)10(14)5-6-12/h3-4H,5-6H2,1-2H3
InChIKeyUMYLOUBXVSJSCA-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
CID 130775332
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one
CID 82266880
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
2-chloro-1-(4-hydroxy-2,3-dimethylphenyl)ethanone
CID 82266490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one (CID 91619444) is 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)CCCl)c(C)c1Cl.
What is the InChIKey of 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one?
The InChIKey is UMYLOUBXVSJSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7-3-4-9(8(2)11(7)13)10(14)5-6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one?
3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one has a molecular weight of 231.12 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 91619444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).