[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate

C45H28F6N2O10 — CID 126183415

About [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate (PubChem CID 126183415) has the molecular formula C45H28F6N2O10 and a molecular weight of 870.71 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate.

Molecular Properties

• Compound Name: [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
• PubChem CID: 126183415
• Molecular Formula: C45H28F6N2O10
• Molecular Weight: 870.71 g/mol
• Exact Mass: 870.16
• IUPAC Name: [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
• SMILES: O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(C(c2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C45H28F6N2O10/c46-44(47,48)43(45(49,50)51,33-19-11-31(12-20-33)41(56)62-39(37(54)27-7-3-1-4-8-27)29-15-23-35(24-16-29)52(58)59)34-21-13-32(14-22-34)42(57)63-40(38(55)28-9-5-2-6-10-28)30-17-25-36(26-18-30)53(60)61/h1-26,39-40H/t39-,40+
• InChIKey: BUIRPOIGNZXRQO-LQDDJWCHSA-N
• XLogP: 10.48
• TPSA: 173.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.71
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate?

The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate (CID 126183415) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate.

What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate?

The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(C(c2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate?

The InChIKey is BUIRPOIGNZXRQO-LQDDJWCHSA-N. The full InChI is InChI=1S/C45H28F6N2O10/c46-44(47,48)43(45(49,50)51,33-19-11-31(12-20-33)41(56)62-39(37(54)27-7-3-1-4-8-27)29-15-23-35(24-16-29)52(58)59)34-21-13-32(14-22-34)42(57)63-40(38(55)28-9-5-2-6-10-28)30-17-25-36(26-18-30)53(60)61/h1-26,39-40H/t39-,40+.

What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate?

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate has a molecular weight of 870.71 g/mol, XLogP of 10.48, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate is sourced from PubChem (CID 126183415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).