3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde

C11H10Cl2O — CID 170499030

IUPAC3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde
SMILESO=Cc1ccc(C=CCCCl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h1,3-5,7-8H,2,6H2
InChIKeyXQYWROTYUPVLPF-UHFFFAOYSA-N
MW229.11 g/mol
LogP3.79
Rot. Bonds4

About 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde

3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde (PubChem CID 170499030) has the molecular formula C11H10Cl2O and a molecular weight of 229.11 g/mol. Its IUPAC name is 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde
PubChem CID170499030
Molecular FormulaC11H10Cl2O
Molecular Weight229.11 g/mol
Exact Mass228.01
IUPAC Name3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde
SMILESO=Cc1ccc(C=CCCCl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h1,3-5,7-8H,2,6H2
InChIKeyXQYWROTYUPVLPF-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde?
The IUPAC name of 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde (CID 170499030) is 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde is O=Cc1ccc(C=CCCCl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde?
The InChIKey is XQYWROTYUPVLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h1,3-5,7-8H,2,6H2.
What are the key properties of 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde?
3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde has a molecular weight of 229.11 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170499030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).