(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C22H22ClN3O6 — CID 28836200

About (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 28836200) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 28836200
• Molecular Formula: C22H22ClN3O6
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.12
• IUPAC Name: (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CN(C)CCCN1C(=O)C(=O)C(=C(O)c2cc(Cl)ccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H22ClN3O6/c1-24(2)9-4-10-25-19(13-5-3-6-15(11-13)26(31)32)18(21(29)22(25)30)20(28)16-12-14(23)7-8-17(16)27/h3,5-8,11-12,19,27-28H,4,9-10H2,1-2H3/t19-/m0/s1
• InChIKey: WWBVDFDTIHFVBO-IBGZPJMESA-N
• XLogP: 3.33
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	3.33
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 (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 28836200) is (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2cc(Cl)ccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is WWBVDFDTIHFVBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-24(2)9-4-10-25-19(13-5-3-6-15(11-13)26(31)32)18(21(29)22(25)30)20(28)16-12-14(23)7-8-17(16)27/h3,5-8,11-12,19,27-28H,4,9-10H2,1-2H3/t19-/m0/s1.

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

(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 459.89 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).