2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H27ClN4O5 — CID 55758028

IUPAC2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1C
InChIInChI=1S/C23H27ClN4O5/c1-13(2)28(12-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(3)19(15(4)25-20)23(30)32-11-10-31-5/h6-9,13,25H,10-12H2,1-5H3
InChIKeyWXJPEEVISAIICS-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.19
Rot. Bonds9

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

2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55758028) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55758028
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Name2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1C
InChIInChI=1S/C23H27ClN4O5/c1-13(2)28(12-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(3)19(15(4)25-20)23(30)32-11-10-31-5/h6-9,13,25H,10-12H2,1-5H3
InChIKeyWXJPEEVISAIICS-UHFFFAOYSA-N
XLogP4.19
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55758028) is 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WXJPEEVISAIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-13(2)28(12-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(3)19(15(4)25-20)23(30)32-11-10-31-5/h6-9,13,25H,10-12H2,1-5H3.
What are the key properties of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 474.95 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).