2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole

C25H27FN2O6 — CID 68858990

About 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole

2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole (PubChem CID 68858990) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole
• PubChem CID: 68858990
• Molecular Formula: C25H27FN2O6
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole
• SMILES: COc1ccc([N+](=O)[O-])cc1CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(F)cc3)oc2C)C1
• InChI: InChI=1S/C25H27FN2O6/c1-16-23(27-25(34-16)17-6-8-19(26)9-7-17)15-33-22-5-3-4-21(13-22)32-14-18-12-20(28(29)30)10-11-24(18)31-2/h6-12,21-22H,3-5,13-15H2,1-2H3/t21-,22+/m1/s1
• InChIKey: MFCVMCAZNVCYOT-YADHBBJMSA-N
• XLogP: 5.75
• TPSA: 96.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole?

The IUPAC name of 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole (CID 68858990) is 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole.

What is the SMILES notation for 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole?

The canonical SMILES for 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole is COc1ccc([N+](=O)[O-])cc1CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(F)cc3)oc2C)C1.

What is the InChIKey of 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole?

The InChIKey is MFCVMCAZNVCYOT-YADHBBJMSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-16-23(27-25(34-16)17-6-8-19(26)9-7-17)15-33-22-5-3-4-21(13-22)32-14-18-12-20(28(29)30)10-11-24(18)31-2/h6-12,21-22H,3-5,13-15H2,1-2H3/t21-,22+/m1/s1.

What are the key properties of 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole?

2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole has a molecular weight of 470.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 68858990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).