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

C30H31BrN2O4 — CID 98321454

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

(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98321454) has the molecular formula C30H31BrN2O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98321454
• Molecular Formula: C30H31BrN2O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1
• InChI: InChI=1S/C30H31BrN2O4/c1-20-17-24(37-19-21-9-5-4-6-10-21)13-14-25(20)28(34)26-27(22-11-7-12-23(31)18-22)33(30(36)29(26)35)16-8-15-32(2)3/h4-7,9-14,17-18,27,34H,8,15-16,19H2,1-3H3/b28-26+/t27-/m0/s1
• InChIKey: MJFKREJTFGCNFB-ONQGDUAMSA-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,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98321454) is (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1.

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

The InChIKey is MJFKREJTFGCNFB-ONQGDUAMSA-N. The full InChI is InChI=1S/C30H31BrN2O4/c1-20-17-24(37-19-21-9-5-4-6-10-21)13-14-25(20)28(34)26-27(22-11-7-12-23(31)18-22)33(30(36)29(26)35)16-8-15-32(2)3/h4-7,9-14,17-18,27,34H,8,15-16,19H2,1-3H3/b28-26+/t27-/m0/s1.

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

(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)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,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98321454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).