[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C23H23N3O5 — CID 8648799

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8648799) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 8648799
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• SMILES: COc1ccc(-c2nnc([C@H](C)OC(=O)c3cc(C)n(Cc4ccco4)c3C)o2)cc1
• InChI: InChI=1S/C23H23N3O5/c1-14-12-20(15(2)26(14)13-19-6-5-11-29-19)23(27)30-16(3)21-24-25-22(31-21)17-7-9-18(28-4)10-8-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
• InChIKey: UIBGYKIRXUOOOL-INIZCTEOSA-N
• XLogP: 4.72
• TPSA: 92.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8648799) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3cc(C)n(Cc4ccco4)c3C)o2)cc1.

What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is UIBGYKIRXUOOOL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-12-20(15(2)26(14)13-19-6-5-11-29-19)23(27)30-16(3)21-24-25-22(31-21)17-7-9-18(28-4)10-8-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1.

What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8648799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).