4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one

C11H12Cl2O2 — CID 82050615

IUPAC4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
SMILESCOc1ccc(Cl)c(C(=O)CCCCl)c1
InChIInChI=1S/C11H12Cl2O2/c1-15-8-4-5-10(13)9(7-8)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyBRXSGHXQYCGHIJ-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one

4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one (PubChem CID 82050615) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
PubChem CID82050615
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
SMILESCOc1ccc(Cl)c(C(=O)CCCCl)c1
InChIInChI=1S/C11H12Cl2O2/c1-15-8-4-5-10(13)9(7-8)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyBRXSGHXQYCGHIJ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.55
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

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4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
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4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
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3-chloro-1-(2-iodo-5-methoxyphenyl)propan-1-one
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2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
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1-(2-chloro-4-methoxyphenyl)-3-(methylamino)propan-1-one
CID 95447653
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 130136741
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
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1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one (CID 82050615) is 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one is COc1ccc(Cl)c(C(=O)CCCCl)c1.
What is the InChIKey of 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one?
The InChIKey is BRXSGHXQYCGHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-15-8-4-5-10(13)9(7-8)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one?
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one has a molecular weight of 247.12 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one is sourced from PubChem (CID 82050615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).