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

C33H34N2O5 — CID 4697259

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

4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697259) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697259
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C33H34N2O5/c36-29(16-15-25-9-3-1-4-10-25)30-31(27-13-7-14-28(23-27)40-24-26-11-5-2-6-12-26)35(33(38)32(30)37)18-8-17-34-19-21-39-22-20-34/h1-7,9-16,23,31,37H,8,17-22,24H2
• InChIKey: MXQFEQAZMLPTCM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697259) is 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is MXQFEQAZMLPTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c36-29(16-15-25-9-3-1-4-10-25)30-31(27-13-7-14-28(23-27)40-24-26-11-5-2-6-12-26)35(33(38)32(30)37)18-8-17-34-19-21-39-22-20-34/h1-7,9-16,23,31,37H,8,17-22,24H2.

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

4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 538.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).