(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C29H29N3O6 — CID 6191271

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6191271) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6191271
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H29N3O6/c1-19-7-4-5-8-22(19)18-38-24-13-11-20(12-14-24)27(33)25-26(21-9-6-10-23(17-21)32(36)37)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,33H,15-16,18H2,1-3H3/b27-25+
• InChIKey: XQRJJAWAIXJHOW-IMVLJIQESA-N
• XLogP: 4.47
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.47
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-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6191271) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is XQRJJAWAIXJHOW-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29N3O6/c1-19-7-4-5-8-22(19)18-38-24-13-11-20(12-14-24)27(33)25-26(21-9-6-10-23(17-21)32(36)37)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,33H,15-16,18H2,1-3H3/b27-25+.

What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 515.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).