[(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C23H26F3NO5 — CID 12061741

About [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12061741) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 12061741
• Molecular Formula: C23H26F3NO5
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.18
• IUPAC Name: [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCCCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C23H26F3NO5/c1-3-4-7-16-19(27(29)30)20(17-12-8-5-9-13-17)32-21(28)22(31-2,23(24,25)26)18-14-10-6-11-15-18/h5-6,8-15,19-20H,3-4,7,16H2,1-2H3/t19-,20+,22-/m0/s1
• InChIKey: INJXKDRVMOGGEH-VWPQPMDRSA-N
• XLogP: 5.60
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12061741) is [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1)[N+](=O)[O-].

What is the InChIKey of [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is INJXKDRVMOGGEH-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-3-4-7-16-19(27(29)30)20(17-12-8-5-9-13-17)32-21(28)22(31-2,23(24,25)26)18-14-10-6-11-15-18/h5-6,8-15,19-20H,3-4,7,16H2,1-2H3/t19-,20+,22-/m0/s1.

What are the key properties of [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 453.46 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12061741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).