(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C30H38N2O5 — CID 28768505

About (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 28768505) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 28768505
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C30H38N2O5/c1-5-22-7-9-23(10-8-22)27-26(28(33)24-11-12-25(21(4)19-24)37-20(2)3)29(34)30(35)32(27)14-6-13-31-15-17-36-18-16-31/h7-12,19-20,27,33H,5-6,13-18H2,1-4H3/t27-/m1/s1
• InChIKey: TUSQZVDZBYFQAX-HHHXNRCGSA-N
• XLogP: 4.49
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 28768505) is (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

What is the InChIKey of (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is TUSQZVDZBYFQAX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-5-22-7-9-23(10-8-22)27-26(28(33)24-11-12-25(21(4)19-24)37-20(2)3)29(34)30(35)32(27)14-6-13-31-15-17-36-18-16-31/h7-12,19-20,27,33H,5-6,13-18H2,1-4H3/t27-/m1/s1.

What are the key properties of (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 506.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28768505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).