(4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C30H31BrN2O4 — CID 6190507

About (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190507) has the molecular formula C30H31BrN2O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190507
• Molecular Formula: C30H31BrN2O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3cccc(Br)c3)cc2)c1
• InChI: InChI=1S/C30H31BrN2O4/c1-20-7-4-8-21(17-20)19-37-25-13-11-22(12-14-25)28(34)26-27(23-9-5-10-24(31)18-23)33(30(36)29(26)35)16-6-15-32(2)3/h4-5,7-14,17-18,27,34H,6,15-16,19H2,1-3H3/b28-26+
• InChIKey: JTDQIXLWDJIKEZ-BYCLXTJYSA-N
• XLogP: 5.71
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	5.71
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)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190507) is (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3cccc(Br)c3)cc2)c1.

What is the InChIKey of (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is JTDQIXLWDJIKEZ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31BrN2O4/c1-20-7-4-8-21(17-20)19-37-25-13-11-22(12-14-25)28(34)26-27(23-9-5-10-24(31)18-23)33(30(36)29(26)35)16-6-15-32(2)3/h4-5,7-14,17-18,27,34H,6,15-16,19H2,1-3H3/b28-26+.

What are the key properties of (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

(4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 563.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).