(2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C26H17F3N2O5 — CID 40910045

About (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

(2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 40910045) has the molecular formula C26H17F3N2O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 40910045
• Molecular Formula: C26H17F3N2O5
• Molecular Weight: 494.43 g/mol
• Exact Mass: 494.11
• IUPAC Name: (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• SMILES: O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H17F3N2O5/c27-26(28,29)18-9-5-10-19(15-18)30-23(17-8-4-11-20(14-17)31(35)36)22(24(33)25(30)34)21(32)13-12-16-6-2-1-3-7-16/h1-15,23,33H/b13-12+/t23-/m0/s1
• InChIKey: IQZIAAKJQDOIHW-OTOIZHKDSA-N
• XLogP: 5.80
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The IUPAC name of (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 40910045) is (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The InChIKey is IQZIAAKJQDOIHW-OTOIZHKDSA-N. The full InChI is InChI=1S/C26H17F3N2O5/c27-26(28,29)18-9-5-10-19(15-18)30-23(17-8-4-11-20(14-17)31(35)36)22(24(33)25(30)34)21(32)13-12-16-6-2-1-3-7-16/h1-15,23,33H/b13-12+/t23-/m0/s1.

What are the key properties of (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

(2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 494.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40910045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).