4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C28H25BrN2O5 — CID 108706102

About 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108706102) has the molecular formula C28H25BrN2O5 and a molecular weight of 549.42 g/mol. Its IUPAC name is 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 108706102
• Molecular Formula: C28H25BrN2O5
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.09
• IUPAC Name: 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(N(C)C)cc2)ccc1Br
• InChI: InChI=1S/C28H25BrN2O5/c1-16-14-20(10-13-22(16)29)25(32)23-24(18-8-11-21(12-9-18)30(2)3)31(27(34)26(23)33)15-17-4-6-19(7-5-17)28(35)36/h4-14,24,32H,15H2,1-3H3,(H,35,36)/b25-23-
• InChIKey: DRKJLWTZKBPJSJ-BZZOAKBMSA-N
• XLogP: 5.14
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108706102) is 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(N(C)C)cc2)ccc1Br.

What is the InChIKey of 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The InChIKey is DRKJLWTZKBPJSJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H25BrN2O5/c1-16-14-20(10-13-22(16)29)25(32)23-24(18-8-11-21(12-9-18)30(2)3)31(27(34)26(23)33)15-17-4-6-19(7-5-17)28(35)36/h4-14,24,32H,15H2,1-3H3,(H,35,36)/b25-23-.

What are the key properties of 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 549.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108706102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).