5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde

C13H13NO4 — CID 82130831

IUPAC5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde
SMILESCOc1ccc(OC)c(-c2onc(C)c2C=O)c1
InChIInChI=1S/C13H13NO4/c1-8-11(7-15)13(18-14-8)10-6-9(16-2)4-5-12(10)17-3/h4-7H,1-3H3
InChIKeyDPNNSTKMNMJCEL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.48
Rot. Bonds4

About 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde

5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde (PubChem CID 82130831) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde
PubChem CID82130831
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde
SMILESCOc1ccc(OC)c(-c2onc(C)c2C=O)c1
InChIInChI=1S/C13H13NO4/c1-8-11(7-15)13(18-14-8)10-6-9(16-2)4-5-12(10)17-3/h4-7H,1-3H3
InChIKeyDPNNSTKMNMJCEL-UHFFFAOYSA-N
XLogP2.48
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde (CID 82130831) is 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde is COc1ccc(OC)c(-c2onc(C)c2C=O)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is DPNNSTKMNMJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-11(7-15)13(18-14-8)10-6-9(16-2)4-5-12(10)17-3/h4-7H,1-3H3.
What are the key properties of 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde?
5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 247.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 82130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).