ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate

C31H30F3N5O6 — CID 25145409

About ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate

ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 25145409) has the molecular formula C31H30F3N5O6 and a molecular weight of 625.60 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate
• PubChem CID: 25145409
• Molecular Formula: C31H30F3N5O6
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.21
• IUPAC Name: ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate
• SMILES: CCOC(=O)C1(c2cc(F)c(F)c(F)c2)ON=C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)N1CCCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H30F3N5O6/c1-4-44-30(42)31(21-15-22(32)29(34)23(33)16-21)39(13-5-12-38-27(40)10-11-28(38)41)26(36-45-31)9-7-20-6-8-24(25(14-20)43-3)37-17-19(2)35-18-37/h6-9,14-18H,4-5,10-13H2,1-3H3/b9-7+
• InChIKey: BWFWIBRUXWPKMF-VQHVLOKHSA-N
• XLogP: 4.22
• TPSA: 115.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate?

The IUPAC name of ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate (CID 25145409) is ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate?

The canonical SMILES for ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)C1(c2cc(F)c(F)c(F)c2)ON=C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)N1CCCN1C(=O)CCC1=O.

What is the InChIKey of ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate?

The InChIKey is BWFWIBRUXWPKMF-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H30F3N5O6/c1-4-44-30(42)31(21-15-22(32)29(34)23(33)16-21)39(13-5-12-38-27(40)10-11-28(38)41)26(36-45-31)9-7-20-6-8-24(25(14-20)43-3)37-17-19(2)35-18-37/h6-9,14-18H,4-5,10-13H2,1-3H3/b9-7+.

What are the key properties of ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate?

ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 625.60 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 25145409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).