5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole

C15H15NO3 — CID 167782630

IUPAC5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole
SMILESCOc1ccc(C#Cc2oc(C)nc2C)cc1OC
InChIInChI=1S/C15H15NO3/c1-10-13(19-11(2)16-10)7-5-12-6-8-14(17-3)15(9-12)18-4/h6,8-9H,1-4H3
InChIKeyCLXKKQYBNFJQLH-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.71
Rot. Bonds2

About 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole

5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole (PubChem CID 167782630) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole
PubChem CID167782630
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole
SMILESCOc1ccc(C#Cc2oc(C)nc2C)cc1OC
InChIInChI=1S/C15H15NO3/c1-10-13(19-11(2)16-10)7-5-12-6-8-14(17-3)15(9-12)18-4/h6,8-9H,1-4H3
InChIKeyCLXKKQYBNFJQLH-UHFFFAOYSA-N
XLogP2.71
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole 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 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole (CID 167782630) is 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole is COc1ccc(C#Cc2oc(C)nc2C)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole?
The InChIKey is CLXKKQYBNFJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-13(19-11(2)16-10)7-5-12-6-8-14(17-3)15(9-12)18-4/h6,8-9H,1-4H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole?
5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole has a molecular weight of 257.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole is sourced from PubChem (CID 167782630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).