1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

C23H21N3O3 — CID 2532198

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H21N3O3/c1-16-12-21(17(2)26(16)13-18-6-4-3-5-7-18)22(27)14-28-20-10-8-19(9-11-20)23-25-24-15-29-23/h3-12,15H,13-14H2,1-2H3
InChIKeySYXAIJGEZLTDRA-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.46
Rot. Bonds7

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (PubChem CID 2532198) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
PubChem CID2532198
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H21N3O3/c1-16-12-21(17(2)26(16)13-18-6-4-3-5-7-18)22(27)14-28-20-10-8-19(9-11-20)23-25-24-15-29-23/h3-12,15H,13-14H2,1-2H3
InChIKeySYXAIJGEZLTDRA-UHFFFAOYSA-N
XLogP4.46
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (CID 2532198) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The InChIKey is SYXAIJGEZLTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-12-21(17(2)26(16)13-18-6-4-3-5-7-18)22(27)14-28-20-10-8-19(9-11-20)23-25-24-15-29-23/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone has a molecular weight of 387.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is sourced from PubChem (CID 2532198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).