(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H22N2O7 — CID 108712643

About (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712643) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108712643
• Molecular Formula: C29H22N2O7
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.14
• IUPAC Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccco2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H22N2O7/c32-27(20-11-13-22(14-12-20)31(35)36)25-26(30(29(34)28(25)33)17-24-10-5-15-37-24)21-8-4-9-23(16-21)38-18-19-6-2-1-3-7-19/h1-16,26,32H,17-18H2/b27-25+
• InChIKey: VCNAUXPQPMQKHN-IMVLJIQESA-N
• XLogP: 5.39
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	5.39
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 (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108712643) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VCNAUXPQPMQKHN-IMVLJIQESA-N. The full InChI is InChI=1S/C29H22N2O7/c32-27(20-11-13-22(14-12-20)31(35)36)25-26(30(29(34)28(25)33)17-24-10-5-15-37-24)21-8-4-9-23(16-21)38-18-19-6-2-1-3-7-19/h1-16,26,32H,17-18H2/b27-25+.

What are the key properties of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).