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

C23H20Cl2N2O7 — CID 92849006

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

6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 92849006) has the molecular formula C23H20Cl2N2O7 and a molecular weight of 507.33 g/mol. Its IUPAC name is 6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
• PubChem CID: 92849006
• Molecular Formula: C23H20Cl2N2O7
• Molecular Weight: 507.33 g/mol
• Exact Mass: 506.06
• IUPAC Name: 6-[(2R)-2-(2,4-dichlorophenyl)-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)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H20Cl2N2O7/c24-14-7-10-16(17(25)12-14)20-19(21(30)13-5-8-15(9-6-13)27(33)34)22(31)23(32)26(20)11-3-1-2-4-18(28)29/h5-10,12,20,30H,1-4,11H2,(H,28,29)/t20-/m0/s1
• InChIKey: SIBVCVBFWSOZPE-FQEVSTJZSA-N
• XLogP: 4.97
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	4.97
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-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?

The IUPAC name of 6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 92849006) is 6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[(2R)-2-(2,4-dichlorophenyl)-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)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is SIBVCVBFWSOZPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20Cl2N2O7/c24-14-7-10-16(17(25)12-14)20-19(21(30)13-5-8-15(9-6-13)27(33)34)22(31)23(32)26(20)11-3-1-2-4-18(28)29/h5-10,12,20,30H,1-4,11H2,(H,28,29)/t20-/m0/s1.

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

6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 507.33 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 92849006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).