(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C32H34N2O5 — CID 28607359

About (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28607359) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 28607359
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc([C@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C32H34N2O5/c1-22-8-10-25(11-9-22)29-28(31(36)32(37)34(29)15-14-33-16-18-38-19-17-33)30(35)27-13-12-26(20-23(27)2)39-21-24-6-4-3-5-7-24/h3-13,20,29,35H,14-19,21H2,1-2H3/t29-/m0/s1
• InChIKey: RIUCRDRBXJNAFP-LJAQVGFWSA-N
• XLogP: 4.64
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.64
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 (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28607359) is (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1ccc([C@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is RIUCRDRBXJNAFP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-22-8-10-25(11-9-22)29-28(31(36)32(37)34(29)15-14-33-16-18-38-19-17-33)30(35)27-13-12-26(20-23(27)2)39-21-24-6-4-3-5-7-24/h3-13,20,29,35H,14-19,21H2,1-2H3/t29-/m0/s1.

What are the key properties of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 526.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28607359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).