2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde

C17H23ClO2 — CID 87224674

IUPAC2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde
SMILESCCCC(Oc1cccc(C=O)c1Cl)C1CCCCC1
InChIInChI=1S/C17H23ClO2/c1-2-7-15(13-8-4-3-5-9-13)20-16-11-6-10-14(12-19)17(16)18/h6,10-13,15H,2-5,7-9H2,1H3
InChIKeyWTMOVANZRGXIJW-UHFFFAOYSA-N
MW294.82 g/mol
LogP5.28
Rot. Bonds6

About 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde

2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde (PubChem CID 87224674) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde
PubChem CID87224674
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde
SMILESCCCC(Oc1cccc(C=O)c1Cl)C1CCCCC1
InChIInChI=1S/C17H23ClO2/c1-2-7-15(13-8-4-3-5-9-13)20-16-11-6-10-14(12-19)17(16)18/h6,10-13,15H,2-5,7-9H2,1H3
InChIKeyWTMOVANZRGXIJW-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde?
The IUPAC name of 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde (CID 87224674) is 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde?
The canonical SMILES for 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde is CCCC(Oc1cccc(C=O)c1Cl)C1CCCCC1.
What is the InChIKey of 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde?
The InChIKey is WTMOVANZRGXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-2-7-15(13-8-4-3-5-9-13)20-16-11-6-10-14(12-19)17(16)18/h6,10-13,15H,2-5,7-9H2,1H3.
What are the key properties of 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde?
2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde has a molecular weight of 294.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde is sourced from PubChem (CID 87224674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).