(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C27H33N3O6 — CID 40922847

About (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40922847) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 40922847
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C
• InChI: InChI=1S/C27H33N3O6/c1-5-6-16-36-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(12-9-19)30(34)35)29(27(33)26(23)32)15-7-14-28(3)4/h8-13,17,24,31H,5-7,14-16H2,1-4H3/t24-/m1/s1
• InChIKey: PIWHUXFQWJXZQN-XMMPIXPASA-N
• XLogP: 4.46
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.46
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': '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 (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 40922847) is (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C.

What is the InChIKey of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is PIWHUXFQWJXZQN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N3O6/c1-5-6-16-36-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(12-9-19)30(34)35)29(27(33)26(23)32)15-7-14-28(3)4/h8-13,17,24,31H,5-7,14-16H2,1-4H3/t24-/m1/s1.

What are the key properties of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40922847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).