6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C23H21BrN2O7 — CID 126477568

About 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 126477568) has the molecular formula C23H21BrN2O7 and a molecular weight of 517.33 g/mol. Its IUPAC name is 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
• PubChem CID: 126477568
• Molecular Formula: C23H21BrN2O7
• Molecular Weight: 517.33 g/mol
• Exact Mass: 516.05
• IUPAC Name: 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H21BrN2O7/c24-16-9-5-14(6-10-16)20-19(21(29)15-7-11-17(12-8-15)26(32)33)22(30)23(31)25(20)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/b21-19-
• InChIKey: AILVOOXWPPZMKU-VZCXRCSSSA-N
• XLogP: 4.42
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.33
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?

The IUPAC name of 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 126477568) is 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?

The canonical SMILES for 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(Br)cc1.

What is the InChIKey of 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?

The InChIKey is AILVOOXWPPZMKU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H21BrN2O7/c24-16-9-5-14(6-10-16)20-19(21(29)15-7-11-17(12-8-15)26(32)33)22(30)23(31)25(20)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/b21-19-.

What are the key properties of 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?

6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 517.33 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 126477568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).