4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one

C12H13Cl3O2 — CID 105400923

IUPAC4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
SMILESCCOc1cc(Cl)c(C(=O)CCCCl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-2-17-12-7-9(14)8(6-10(12)15)11(16)4-3-5-13/h6-7H,2-5H2,1H3
InChIKeyXWIZJZKECFRDKD-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.59
Rot. Bonds6

About 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one

4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one (PubChem CID 105400923) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
PubChem CID105400923
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Name4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
SMILESCCOc1cc(Cl)c(C(=O)CCCCl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-2-17-12-7-9(14)8(6-10(12)15)11(16)4-3-5-13/h6-7H,2-5H2,1H3
InChIKeyXWIZJZKECFRDKD-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.59
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

4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
CID 82268262
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
2-chloro-4,5-diethoxybenzamide
CID 82268164
1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one (CID 105400923) is 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one is CCOc1cc(Cl)c(C(=O)CCCCl)cc1Cl.
What is the InChIKey of 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one?
The InChIKey is XWIZJZKECFRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c1-2-17-12-7-9(14)8(6-10(12)15)11(16)4-3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one?
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one has a molecular weight of 295.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one is sourced from PubChem (CID 105400923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).