(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H21BrN2O4 — CID 98189458

About (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98189458) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98189458
• Molecular Formula: C26H21BrN2O4
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.07
• IUPAC Name: (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C26H21BrN2O4/c1-2-13-33-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(27)14-19)29(26(32)25(22)31)16-17-5-4-12-28-15-17/h2-12,14-15,23,30H,1,13,16H2/b24-22+/t23-/m1/s1
• InChIKey: SDZHNVPQYIHVDO-ZHHPLPSFSA-N
• XLogP: 5.03
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98189458) is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1.

What is the InChIKey of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is SDZHNVPQYIHVDO-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-2-13-33-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(27)14-19)29(26(32)25(22)31)16-17-5-4-12-28-15-17/h2-12,14-15,23,30H,1,13,16H2/b24-22+/t23-/m1/s1.

What are the key properties of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 505.37 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).