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

C25H29BrN2O4 — CID 98374650

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

(4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98374650) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98374650
• Molecular Formula: C25H29BrN2O4
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)ccc1OC(C)C
• InChI: InChI=1S/C25H29BrN2O4/c1-15(2)32-20-11-8-18(14-16(20)3)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(4)5)25(31)24(21)30/h6-11,14-15,22,29H,12-13H2,1-5H3/b23-21+/t22-/m0/s1
• InChIKey: HNDGKNADYXXFSM-MOBKVPTQSA-N
• XLogP: 4.53
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.53
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-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98374650) is (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)ccc1OC(C)C.

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

The InChIKey is HNDGKNADYXXFSM-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-15(2)32-20-11-8-18(14-16(20)3)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(4)5)25(31)24(21)30/h6-11,14-15,22,29H,12-13H2,1-5H3/b23-21+/t22-/m0/s1.

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

(4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 501.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98374650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).