ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C27H25FN4O4 — CID 46198470

About ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 46198470) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 46198470
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C=CCN21
• InChI: InChI=1S/C27H25FN4O4/c1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31/h5-12,14-17H,4,13H2,1-3H3/b20-14+/t27-/m1/s1
• InChIKey: OYDHUJIECBDIEG-HEPAGWHJSA-N
• XLogP: 4.34
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 46198470) is ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C=CCN21.

What is the InChIKey of ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is OYDHUJIECBDIEG-HEPAGWHJSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31/h5-12,14-17H,4,13H2,1-3H3/b20-14+/t27-/m1/s1.

What are the key properties of ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 46198470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).