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

C23H27ClN4O5 — CID 55762112

IUPAC2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C23H27ClN4O5/c1-5-10-28(13-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(2)19(15(3)25-20)23(30)32-12-11-31-4/h6-9,25H,5,10-13H2,1-4H3
InChIKeyLSQIEZKWAKDNHW-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.19
Rot. Bonds10

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

2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55762112) 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-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55762112
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Name2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C23H27ClN4O5/c1-5-10-28(13-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(2)19(15(3)25-20)23(30)32-12-11-31-4/h6-9,25H,5,10-13H2,1-4H3
InChIKeyLSQIEZKWAKDNHW-UHFFFAOYSA-N
XLogP4.19
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
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-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55762112) is 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-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-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LSQIEZKWAKDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-5-10-28(13-18-26-27-21(33-18)16-8-6-7-9-17(16)24)22(29)20-14(2)19(15(3)25-20)23(30)32-12-11-31-4/h6-9,25H,5,10-13H2,1-4H3.
What are the key properties of 2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 474.95 g/mol, XLogP of 4.19, 10 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-propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).