(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C28H26N2O7 — CID 108720714

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720714) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720714
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C28H26N2O7/c1-17(2)37-23-13-9-19(10-14-23)25-24(26(31)20-5-4-6-21(15-20)30(34)35)27(32)28(33)29(25)16-18-7-11-22(36-3)12-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-
• InChIKey: PXCXORXEVVDEJB-LCUIJRPUSA-N
• XLogP: 5.01
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720714) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PXCXORXEVVDEJB-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-17(2)37-23-13-9-19(10-14-23)25-24(26(31)20-5-4-6-21(15-20)30(34)35)27(32)28(33)29(25)16-18-7-11-22(36-3)12-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-.

What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).