4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C26H27N3O6 — CID 4678839

About 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4678839) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4678839
• Molecular Formula: C26H27N3O6
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27N3O6/c30-22(12-11-19-7-2-1-3-8-19)23-24(20-9-4-5-10-21(20)29(33)34)28(26(32)25(23)31)14-6-13-27-15-17-35-18-16-27/h1-5,7-12,24,31H,6,13-18H2
• InChIKey: FNEOFLUGUPRIHD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4678839) is 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is FNEOFLUGUPRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c30-22(12-11-19-7-2-1-3-8-19)23-24(20-9-4-5-10-21(20)29(33)34)28(26(32)25(23)31)14-6-13-27-15-17-35-18-16-27/h1-5,7-12,24,31H,6,13-18H2.

What are the key properties of 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 477.52 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4678839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).