ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate

C25H32FNO5 — CID 66889113

About ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate

ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate (PubChem CID 66889113) has the molecular formula C25H32FNO5 and a molecular weight of 445.53 g/mol. Its IUPAC name is ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate
• PubChem CID: 66889113
• Molecular Formula: C25H32FNO5
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.23
• IUPAC Name: ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate
• SMILES: CCOC(=O)C(=CCO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(F)cc3)oc2C)C1)CC
• InChI: InChI=1S/C25H32FNO5/c1-4-18(25(28)29-5-2)13-14-30-21-7-6-8-22(15-21)31-16-23-17(3)32-24(27-23)19-9-11-20(26)12-10-19/h9-13,21-22H,4-8,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: MVHIIPHBVXIUCL-YADHBBJMSA-N
• XLogP: 5.53
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate?

The IUPAC name of ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate (CID 66889113) is ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate.

What is the SMILES notation for ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate?

The canonical SMILES for ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate is CCOC(=O)C(=CCO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(F)cc3)oc2C)C1)CC.

What is the InChIKey of ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate?

The InChIKey is MVHIIPHBVXIUCL-YADHBBJMSA-N. The full InChI is InChI=1S/C25H32FNO5/c1-4-18(25(28)29-5-2)13-14-30-21-7-6-8-22(15-21)31-16-23-17(3)32-24(27-23)19-9-11-20(26)12-10-19/h9-13,21-22H,4-8,14-16H2,1-3H3/t21-,22+/m1/s1.

What are the key properties of ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate?

ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate has a molecular weight of 445.53 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate is sourced from PubChem (CID 66889113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).