1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene

C11H12Cl2O — CID 77051437

IUPAC1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene
SMILESClCC=CCOCc1ccccc1Cl
InChIInChI=1S/C11H12Cl2O/c12-7-3-4-8-14-9-10-5-1-2-6-11(10)13/h1-6H,7-9H2
InChIKeyIIXRDLYUVNQWRY-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.65
Rot. Bonds5

About 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene

1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene (PubChem CID 77051437) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene
PubChem CID77051437
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene
SMILESClCC=CCOCc1ccccc1Cl
InChIInChI=1S/C11H12Cl2O/c12-7-3-4-8-14-9-10-5-1-2-6-11(10)13/h1-6H,7-9H2
InChIKeyIIXRDLYUVNQWRY-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene?
The IUPAC name of 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene (CID 77051437) is 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene.
What is the SMILES notation for 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene?
The canonical SMILES for 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene is ClCC=CCOCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene?
The InChIKey is IIXRDLYUVNQWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c12-7-3-4-8-14-9-10-5-1-2-6-11(10)13/h1-6H,7-9H2.
What are the key properties of 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene?
1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene has a molecular weight of 231.12 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene is sourced from PubChem (CID 77051437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).