(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C30H36N2O6 — CID 98189591

About (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98189591) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98189591
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C30H36N2O6/c1-4-18-37-24-10-8-23(9-11-24)28(33)26-27(22-6-12-25(13-7-22)38-21(2)3)32(30(35)29(26)34)15-5-14-31-16-19-36-20-17-31/h4,6-13,21,27,33H,1,5,14-20H2,2-3H3/b28-26+/t27-/m0/s1
• InChIKey: URWXWPHVBBGWBZ-ONQGDUAMSA-N
• XLogP: 4.18
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 98189591) is (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is URWXWPHVBBGWBZ-ONQGDUAMSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-4-18-37-24-10-8-23(9-11-24)28(33)26-27(22-6-12-25(13-7-22)38-21(2)3)32(30(35)29(26)34)15-5-14-31-16-19-36-20-17-31/h4,6-13,21,27,33H,1,5,14-20H2,2-3H3/b28-26+/t27-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).