4-(4-chloro-2-methylphenoxy)butanoyl chloride

C11H12Cl2O2 — CID 2757686

IUPAC4-(4-chloro-2-methylphenoxy)butanoyl chloride
SMILESCc1cc(Cl)ccc1OCCCC(=O)Cl
InChIInChI=1S/C11H12Cl2O2/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyLLXACCVLILSPHU-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.57
Rot. Bonds5

About 4-(4-chloro-2-methylphenoxy)butanoyl chloride

4-(4-chloro-2-methylphenoxy)butanoyl chloride (PubChem CID 2757686) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)butanoyl chloride.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)butanoyl chloride
PubChem CID2757686
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name4-(4-chloro-2-methylphenoxy)butanoyl chloride
SMILESCc1cc(Cl)ccc1OCCCC(=O)Cl
InChIInChI=1S/C11H12Cl2O2/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyLLXACCVLILSPHU-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoyl chloride?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoyl chloride (CID 2757686) is 4-(4-chloro-2-methylphenoxy)butanoyl chloride.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)butanoyl chloride?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)butanoyl chloride is Cc1cc(Cl)ccc1OCCCC(=O)Cl.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)butanoyl chloride?
The InChIKey is LLXACCVLILSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)butanoyl chloride?
4-(4-chloro-2-methylphenoxy)butanoyl chloride has a molecular weight of 247.12 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)butanoyl chloride is sourced from PubChem (CID 2757686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).