2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole

C33H27N3O3 — CID 53316859

IUPAC2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(OC)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C33H27N3O3/c1-37-27-17-13-24(14-18-27)30-21-29(23-9-5-3-6-10-23)32(25-11-7-4-8-12-25)36(30)22-31-34-35-33(39-31)26-15-19-28(38-2)20-16-26/h3-21H,22H2,1-2H3
InChIKeyCZOPEXHQQDUVOC-UHFFFAOYSA-N
MW513.60 g/mol
LogP7.60
Rot. Bonds8

About 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 53316859) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID53316859
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC Name2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(OC)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C33H27N3O3/c1-37-27-17-13-24(14-18-27)30-21-29(23-9-5-3-6-10-23)32(25-11-7-4-8-12-25)36(30)22-31-34-35-33(39-31)26-15-19-28(38-2)20-16-26/h3-21H,22H2,1-2H3
InChIKeyCZOPEXHQQDUVOC-UHFFFAOYSA-N
XLogP7.60
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole (CID 53316859) is 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(Cn3c(-c4ccc(OC)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is CZOPEXHQQDUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3/c1-37-27-17-13-24(14-18-27)30-21-29(23-9-5-3-6-10-23)32(25-11-7-4-8-12-25)36(30)22-31-34-35-33(39-31)26-15-19-28(38-2)20-16-26/h3-21H,22H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 513.60 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[[5-(4-methoxyphenyl)-2,3-diphenylpyrrol-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 53316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).