4-chloro-1-(4-chlorobutoxy)-2-methylbenzene

C11H14Cl2O — CID 12928638

IUPAC4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
SMILESCc1cc(Cl)ccc1OCCCCCl
InChIInChI=1S/C11H14Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIQXVHUDBWKWHJN-UHFFFAOYSA-N
MW233.14 g/mol
LogP4.05
Rot. Bonds5

About 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene

4-chloro-1-(4-chlorobutoxy)-2-methylbenzene (PubChem CID 12928638) has the molecular formula C11H14Cl2O and a molecular weight of 233.14 g/mol. Its IUPAC name is 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
PubChem CID12928638
Molecular FormulaC11H14Cl2O
Molecular Weight233.14 g/mol
Exact Mass232.04
IUPAC Name4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
SMILESCc1cc(Cl)ccc1OCCCCCl
InChIInChI=1S/C11H14Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIQXVHUDBWKWHJN-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
8-[4-(4-chloro-2-methylphenoxy)butoxy]quinoline
CID 2289108
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene?
The IUPAC name of 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene (CID 12928638) is 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene?
The canonical SMILES for 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene is Cc1cc(Cl)ccc1OCCCCCl.
What is the InChIKey of 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene?
The InChIKey is IQXVHUDBWKWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene?
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene has a molecular weight of 233.14 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chlorobutoxy)-2-methylbenzene is sourced from PubChem (CID 12928638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).