3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde

C12H11NO3 — CID 82362913

IUPAC3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nocc2C=O)cc1
InChIInChI=1S/C12H11NO3/c1-2-15-11-5-3-9(4-6-11)12-10(7-14)8-16-13-12/h3-8H,2H2,1H3
InChIKeyMOPNMBVLEKOQNT-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde

3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 82362913) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde
PubChem CID82362913
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nocc2C=O)cc1
InChIInChI=1S/C12H11NO3/c1-2-15-11-5-3-9(4-6-11)12-10(7-14)8-16-13-12/h3-8H,2H2,1H3
InChIKeyMOPNMBVLEKOQNT-UHFFFAOYSA-N
XLogP2.55
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde (CID 82362913) is 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde is CCOc1ccc(-c2nocc2C=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is MOPNMBVLEKOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-15-11-5-3-9(4-6-11)12-10(7-14)8-16-13-12/h3-8H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde?
3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 217.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 82362913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).