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

C21H15NO2 — CID 169143781

IUPAC3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C21H15NO2/c23-14-17-8-11-20-19(13-17)21(24-22-20)18-9-6-16(7-10-18)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2
InChIKeyJXDBRZDLBKFTNN-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.90
Rot. Bonds4

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

3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde (PubChem CID 169143781) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde
PubChem CID169143781
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C21H15NO2/c23-14-17-8-11-20-19(13-17)21(24-22-20)18-9-6-16(7-10-18)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2
InChIKeyJXDBRZDLBKFTNN-UHFFFAOYSA-N
XLogP4.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde (CID 169143781) is 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde is O=Cc1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1.
What is the InChIKey of 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The InChIKey is JXDBRZDLBKFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c23-14-17-8-11-20-19(13-17)21(24-22-20)18-9-6-16(7-10-18)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2.
What are the key properties of 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde?
3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde has a molecular weight of 313.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 169143781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).