3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde

C14H8ClNO2 — CID 738011

IUPAC3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C14H8ClNO2/c15-11-4-2-10(3-5-11)14-12-7-9(8-17)1-6-13(12)16-18-14/h1-8H
InChIKeyWYJJMTQGJWFVPV-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.96
Rot. Bonds2

About 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde

3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde (PubChem CID 738011) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde
PubChem CID738011
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C14H8ClNO2/c15-11-4-2-10(3-5-11)14-12-7-9(8-17)1-6-13(12)16-18-14/h1-8H
InChIKeyWYJJMTQGJWFVPV-UHFFFAOYSA-N
XLogP3.96
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde 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 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde (CID 738011) is 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde is O=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde?
The InChIKey is WYJJMTQGJWFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-11-4-2-10(3-5-11)14-12-7-9(8-17)1-6-13(12)16-18-14/h1-8H.
What are the key properties of 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde?
3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde has a molecular weight of 257.68 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,1-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 738011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).