ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C28H29FN4O4 — CID 143988091

About ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 143988091) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 143988091
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(CC)c4)c(OC)c3)CCCN21
• InChI: InChI=1S/C28H29FN4O4/c1-4-23-17-32(18-30-23)24-13-8-19(16-25(24)35-3)15-20-7-6-14-33-26(20)31-37-28(33,27(34)36-5-2)21-9-11-22(29)12-10-21/h8-13,15-18H,4-7,14H2,1-3H3/b20-15+
• InChIKey: HCYIBOFIPAIBGN-HMMYKYKNSA-N
• XLogP: 4.82
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 143988091) is ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(CC)c4)c(OC)c3)CCCN21.

What is the InChIKey of ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is HCYIBOFIPAIBGN-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-4-23-17-32(18-30-23)24-13-8-19(16-25(24)35-3)15-20-7-6-14-33-26(20)31-37-28(33,27(34)36-5-2)21-9-11-22(29)12-10-21/h8-13,15-18H,4-7,14H2,1-3H3/b20-15+.

What are the key properties of ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8E)-8-[[4-(4-ethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 143988091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).