(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

C28H26N2O7 — CID 108707856

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108707856) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108707856
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)Oc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C28H26N2O7/c1-28(2,3)37-22-13-7-17(8-14-22)16-29-24(18-9-11-21(31)12-10-18)23(26(33)27(29)34)25(32)19-5-4-6-20(15-19)30(35)36/h4-15,24,31-32H,16H2,1-3H3/b25-23-
• InChIKey: AJEFPKLFYFPCEX-BZZOAKBMSA-N
• XLogP: 5.10
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (CID 108707856) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is CC(C)(C)Oc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is AJEFPKLFYFPCEX-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-28(2,3)37-22-13-7-17(8-14-22)16-29-24(18-9-11-21(31)12-10-18)23(26(33)27(29)34)25(32)19-5-4-6-20(15-19)30(35)36/h4-15,24,31-32H,16H2,1-3H3/b25-23-.

What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 502.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).