(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H27N3O6 — CID 40909820

About (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40909820) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 40909820
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C
• InChI: InChI=1S/C28H27N3O6/c1-17(2)16-37-23-11-8-21(13-18(23)3)26(32)24-25(20-6-9-22(10-7-20)31(35)36)30(28(34)27(24)33)15-19-5-4-12-29-14-19/h4-14,17,25,32H,15-16H2,1-3H3/t25-/m1/s1
• InChIKey: LFTQSQKFFQKJIH-RUZDIDTESA-N
• XLogP: 4.95
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.95
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 (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40909820) is (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C.

What is the InChIKey of (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is LFTQSQKFFQKJIH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27N3O6/c1-17(2)16-37-23-11-8-21(13-18(23)3)26(32)24-25(20-6-9-22(10-7-20)31(35)36)30(28(34)27(24)33)15-19-5-4-12-29-14-19/h4-14,17,25,32H,15-16H2,1-3H3/t25-/m1/s1.

What are the key properties of (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 501.54 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40909820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).