2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C20H22N4O5 — CID 55765812

About 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55765812) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 55765812
• Molecular Formula: C20H22N4O5
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.16
• IUPAC Name: 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
• SMILES: COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2-c2noc(C)n2)c1C
• InChI: InChI=1S/C20H22N4O5/c1-11-16(20(26)28-10-9-27-4)12(2)21-17(11)19(25)23-15-8-6-5-7-14(15)18-22-13(3)29-24-18/h5-8,21H,9-10H2,1-4H3,(H,23,25)
• InChIKey: HNMNRVZXBMBKHA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55765812) is 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2-c2noc(C)n2)c1C.

What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?

The InChIKey is HNMNRVZXBMBKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-16(20(26)28-10-9-27-4)12(2)21-17(11)19(25)23-15-8-6-5-7-14(15)18-22-13(3)29-24-18/h5-8,21H,9-10H2,1-4H3,(H,23,25).

What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?

2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55765812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).