2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde

C13H7Cl3O2 — CID 114064183

IUPAC2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H7Cl3O2/c14-11-4-3-10(6-13(11)16)18-9-2-1-8(7-17)12(15)5-9/h1-7H
InChIKeyJPKIBHUAOWOBST-UHFFFAOYSA-N
MW301.56 g/mol
LogP5.25
Rot. Bonds3

About 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde

2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde (PubChem CID 114064183) has the molecular formula C13H7Cl3O2 and a molecular weight of 301.56 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde
PubChem CID114064183
Molecular FormulaC13H7Cl3O2
Molecular Weight301.56 g/mol
Exact Mass299.95
IUPAC Name2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H7Cl3O2/c14-11-4-3-10(6-13(11)16)18-9-2-1-8(7-17)12(15)5-9/h1-7H
InChIKeyJPKIBHUAOWOBST-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde?
The IUPAC name of 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde (CID 114064183) is 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde?
The canonical SMILES for 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde is O=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde?
The InChIKey is JPKIBHUAOWOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2/c14-11-4-3-10(6-13(11)16)18-9-2-1-8(7-17)12(15)5-9/h1-7H.
What are the key properties of 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde?
2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde has a molecular weight of 301.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde is sourced from PubChem (CID 114064183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).