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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Related Compounds

5-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3-oxazole
CID 13268419
4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol
CID 70799802
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
5-(4-chlorophenyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole
CID 9354227
2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole
CID 10199073
5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethyl-1,3-oxazole
CID 167782630
3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
CID 59146804
2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
2-(3,4-dimethoxyphenyl)-6-methyl-[1,3]oxazolo[5,4-b]pyridine
CID 82337852
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469

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).