(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C29H28N2O7 — CID 41080182

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

(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 41080182) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 41080182
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H28N2O7/c1-19-5-3-6-20(17-19)18-38-24-13-9-22(10-14-24)27(32)25-26(21-7-11-23(12-8-21)31(35)36)30(15-4-16-37-2)29(34)28(25)33/h3,5-14,17,26,32H,4,15-16,18H2,1-2H3/t26-/m0/s1
• InChIKey: YQMWBEIOSRMEQR-SANMLTNESA-N
• XLogP: 4.94
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.94
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 (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 41080182) is (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YQMWBEIOSRMEQR-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O7/c1-19-5-3-6-20(17-19)18-38-24-13-9-22(10-14-24)27(32)25-26(21-7-11-23(12-8-21)31(35)36)30(15-4-16-37-2)29(34)28(25)33/h3,5-14,17,26,32H,4,15-16,18H2,1-2H3/t26-/m0/s1.

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

(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 516.55 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41080182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).