1-chloro-4-(2,4-dichlorophenyl)butan-2-one

C10H9Cl3O — CID 20507775

IUPAC1-chloro-4-(2,4-dichlorophenyl)butan-2-one
SMILESO=C(CCl)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3O/c11-6-9(14)4-2-7-1-3-8(12)5-10(7)13/h1,3,5H,2,4,6H2
InChIKeyHTWXNOAHEAQTTM-UHFFFAOYSA-N
MW251.54 g/mol
LogP3.73
Rot. Bonds4

About 1-chloro-4-(2,4-dichlorophenyl)butan-2-one

1-chloro-4-(2,4-dichlorophenyl)butan-2-one (PubChem CID 20507775) has the molecular formula C10H9Cl3O and a molecular weight of 251.54 g/mol. Its IUPAC name is 1-chloro-4-(2,4-dichlorophenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-4-(2,4-dichlorophenyl)butan-2-one
PubChem CID20507775
Molecular FormulaC10H9Cl3O
Molecular Weight251.54 g/mol
Exact Mass249.97
IUPAC Name1-chloro-4-(2,4-dichlorophenyl)butan-2-one
SMILESO=C(CCl)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3O/c11-6-9(14)4-2-7-1-3-8(12)5-10(7)13/h1,3,5H,2,4,6H2
InChIKeyHTWXNOAHEAQTTM-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 53.73
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

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3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)propan-1-one
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4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
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4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
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N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
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1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
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3-(2,4-dichlorophenyl)-N-(3-methoxypropyl)propanamide
CID 94001130
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,4-dichlorophenyl)butan-2-one?
The IUPAC name of 1-chloro-4-(2,4-dichlorophenyl)butan-2-one (CID 20507775) is 1-chloro-4-(2,4-dichlorophenyl)butan-2-one.
What is the SMILES notation for 1-chloro-4-(2,4-dichlorophenyl)butan-2-one?
The canonical SMILES for 1-chloro-4-(2,4-dichlorophenyl)butan-2-one is O=C(CCl)CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-chloro-4-(2,4-dichlorophenyl)butan-2-one?
The InChIKey is HTWXNOAHEAQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O/c11-6-9(14)4-2-7-1-3-8(12)5-10(7)13/h1,3,5H,2,4,6H2.
What are the key properties of 1-chloro-4-(2,4-dichlorophenyl)butan-2-one?
1-chloro-4-(2,4-dichlorophenyl)butan-2-one has a molecular weight of 251.54 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,4-dichlorophenyl)butan-2-one is sourced from PubChem (CID 20507775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).