(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C24H27BrN2O5 — CID 28819076

About (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 28819076) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 28819076
• Molecular Formula: C24H27BrN2O5
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.11
• IUPAC Name: (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC
• InChI: InChI=1S/C24H27BrN2O5/c1-26(2)13-6-14-27-20(17-7-5-8-18(31-3)23(17)32-4)19(22(29)24(27)30)21(28)15-9-11-16(25)12-10-15/h5,7-12,20,28H,6,13-14H2,1-4H3/t20-/m0/s1
• InChIKey: PARJBBQTTBOJPH-FQEVSTJZSA-N
• XLogP: 3.84
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 28819076) is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is COc1cccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC.

What is the InChIKey of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is PARJBBQTTBOJPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-26(2)13-6-14-27-20(17-7-5-8-18(31-3)23(17)32-4)19(22(29)24(27)30)21(28)15-9-11-16(25)12-10-15/h5,7-12,20,28H,6,13-14H2,1-4H3/t20-/m0/s1.

What are the key properties of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 503.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 28819076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).