[4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone

C26H27N3O5 — CID 90999723

About [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone

[4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 90999723) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 90999723
• Molecular Formula: C26H27N3O5
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
• SMILES: CCC(CC)c1c(C(=O)c2ccc(OC)cc2)c(O)c(O)n1-c1ccc(-c2noc(C)n2)cc1
• InChI: InChI=1S/C26H27N3O5/c1-5-16(6-2)22-21(23(30)17-9-13-20(33-4)14-10-17)24(31)26(32)29(22)19-11-7-18(8-12-19)25-27-15(3)34-28-25/h7-14,16,31-32H,5-6H2,1-4H3
• InChIKey: VSGPJYCGGYONPA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 90999723) is [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is CCC(CC)c1c(C(=O)c2ccc(OC)cc2)c(O)c(O)n1-c1ccc(-c2noc(C)n2)cc1.

What is the InChIKey of [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?

The InChIKey is VSGPJYCGGYONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-16(6-2)22-21(23(30)17-9-13-20(33-4)14-10-17)24(31)26(32)29(22)19-11-7-18(8-12-19)25-27-15(3)34-28-25/h7-14,16,31-32H,5-6H2,1-4H3.

What are the key properties of [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?

[4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 461.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 90999723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).