(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H31BrN2O4 — CID 98378198

About (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98378198) has the molecular formula C26H31BrN2O4 and a molecular weight of 515.45 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98378198
• Molecular Formula: C26H31BrN2O4
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.15
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)ccc1OC(C)C
• InChI: InChI=1S/C26H31BrN2O4/c1-16(2)33-21-11-10-19(14-17(21)3)24(30)22-23(18-8-6-9-20(27)15-18)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-16,23,30H,7,12-13H2,1-5H3/b24-22+/t23-/m0/s1
• InChIKey: XHJSQFBWURSUCN-AYWGPLOBSA-N
• XLogP: 4.92
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	4.92
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98378198) is (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)ccc1OC(C)C.

What is the InChIKey of (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XHJSQFBWURSUCN-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H31BrN2O4/c1-16(2)33-21-11-10-19(14-17(21)3)24(30)22-23(18-8-6-9-20(27)15-18)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-16,23,30H,7,12-13H2,1-5H3/b24-22+/t23-/m0/s1.

What are the key properties of (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 515.45 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98378198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).