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

C20H17NO3 — CID 101495209

IUPAC5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole
SMILESCOc1ccc(-c2cnc(C#Cc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C20H17NO3/c1-14-4-6-15(7-5-14)8-11-20-21-13-19(24-20)16-9-10-17(22-2)18(12-16)23-3/h4-7,9-10,12-13H,1-3H3
InChIKeyKIBFQSMKRGSEGK-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.07
Rot. Bonds3

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

5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole (PubChem CID 101495209) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole
PubChem CID101495209
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole
SMILESCOc1ccc(-c2cnc(C#Cc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C20H17NO3/c1-14-4-6-15(7-5-14)8-11-20-21-13-19(24-20)16-9-10-17(22-2)18(12-16)23-3/h4-7,9-10,12-13H,1-3H3
InChIKeyKIBFQSMKRGSEGK-UHFFFAOYSA-N
XLogP4.07
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole (CID 101495209) is 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole is COc1ccc(-c2cnc(C#Cc3ccc(C)cc3)o2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole?
The InChIKey is KIBFQSMKRGSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14-4-6-15(7-5-14)8-11-20-21-13-19(24-20)16-9-10-17(22-2)18(12-16)23-3/h4-7,9-10,12-13H,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole?
5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole has a molecular weight of 319.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole is sourced from PubChem (CID 101495209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).