3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole

C21H18N2O3 — CID 127041852

IUPAC3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1OC
InChIInChI=1S/C21H18N2O3/c1-24-19-10-7-16(13-21(19)25-2)18-14-20(26-22-18)15-5-8-17(9-6-15)23-11-3-4-12-23/h3-14H,1-2H3
InChIKeyGSHUQXVCRFUXNV-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.82
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole

3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole (PubChem CID 127041852) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole
PubChem CID127041852
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1OC
InChIInChI=1S/C21H18N2O3/c1-24-19-10-7-16(13-21(19)25-2)18-14-20(26-22-18)15-5-8-17(9-6-15)23-11-3-4-12-23/h3-14H,1-2H3
InChIKeyGSHUQXVCRFUXNV-UHFFFAOYSA-N
XLogP4.82
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole (CID 127041852) is 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole is COc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole?
The InChIKey is GSHUQXVCRFUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-24-19-10-7-16(13-21(19)25-2)18-14-20(26-22-18)15-5-8-17(9-6-15)23-11-3-4-12-23/h3-14H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole?
3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole has a molecular weight of 346.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2-oxazole is sourced from PubChem (CID 127041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).