5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C19H19N3O4 — CID 24761229

IUPAC5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2noc(C)c2C#Cc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-12-14(6-7-17-20-8-9-22(17)2)18(21-26-12)13-10-15(23-3)19(25-5)16(11-13)24-4/h8-11H,1-5H3
InChIKeyYNCQFVAVWUBVJA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.81
Rot. Bonds4

About 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole

5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 24761229) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID24761229
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2noc(C)c2C#Cc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-12-14(6-7-17-20-8-9-22(17)2)18(21-26-12)13-10-15(23-3)19(25-5)16(11-13)24-4/h8-11H,1-5H3
InChIKeyYNCQFVAVWUBVJA-UHFFFAOYSA-N
XLogP2.81
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 24761229) is 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2noc(C)c2C#Cc2nccn2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is YNCQFVAVWUBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-14(6-7-17-20-8-9-22(17)2)18(21-26-12)13-10-15(23-3)19(25-5)16(11-13)24-4/h8-11H,1-5H3.
What are the key properties of 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 353.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(1-methylimidazol-2-yl)ethynyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 24761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).