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

C24H22FN3O8 — CID 87937702

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

[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate (PubChem CID 87937702) has the molecular formula C24H22FN3O8 and a molecular weight of 499.45 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate
• PubChem CID: 87937702
• Molecular Formula: C24H22FN3O8
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.14
• IUPAC Name: [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate
• SMILES: Cc1oc(-c2ccc(F)cc2)nc1CO[C@H]1CCC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
• InChI: InChI=1S/C24H22FN3O8/c1-14-22(26-23(35-14)15-5-7-17(25)8-6-15)13-34-20-3-2-4-21(12-20)36-24(29)16-9-18(27(30)31)11-19(10-16)28(32)33/h5-11,20-21H,2-4,12-13H2,1H3/t20-,21+/m0/s1
• InChIKey: XYZFPPGDZJZCQZ-LEWJYISDSA-N
• XLogP: 5.29
• TPSA: 147.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate?

The IUPAC name of [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate (CID 87937702) is [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate.

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

The canonical SMILES for [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate is Cc1oc(-c2ccc(F)cc2)nc1CO[C@H]1CCC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1.

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

The InChIKey is XYZFPPGDZJZCQZ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H22FN3O8/c1-14-22(26-23(35-14)15-5-7-17(25)8-6-15)13-34-20-3-2-4-21(12-20)36-24(29)16-9-18(27(30)31)11-19(10-16)28(32)33/h5-11,20-21H,2-4,12-13H2,1H3/t20-,21+/m0/s1.

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

[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 499.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 87937702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).