4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde

C21H21NO3 — CID 21021044

IUPAC4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde
SMILESCCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18/h5-12,14-15H,2-4,13H2,1H3
InChIKeyLNISZAVTJLWCAD-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.39
Rot. Bonds8

About 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde

4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde (PubChem CID 21021044) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde
PubChem CID21021044
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde
SMILESCCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18/h5-12,14-15H,2-4,13H2,1H3
InChIKeyLNISZAVTJLWCAD-UHFFFAOYSA-N
XLogP5.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde?
The IUPAC name of 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde (CID 21021044) is 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde is CCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde?
The InChIKey is LNISZAVTJLWCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18/h5-12,14-15H,2-4,13H2,1H3.
What are the key properties of 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde?
4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde has a molecular weight of 335.40 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde is sourced from PubChem (CID 21021044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).