(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C29H36N2O6 — CID 40910096

About (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 40910096) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 40910096
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C29H36N2O6/c1-19(2)18-37-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(32)8-6-21)31(29(35)28(25)34)12-4-11-30-13-15-36-16-14-30/h5-10,17,19,26,32-33H,4,11-16,18H2,1-3H3/t26-/m0/s1
• InChIKey: AQHSUFQXOUMYOH-SANMLTNESA-N
• XLogP: 3.88
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.88
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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 40910096) is (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1.

What is the InChIKey of (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is AQHSUFQXOUMYOH-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O6/c1-19(2)18-37-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(32)8-6-21)31(29(35)28(25)34)12-4-11-30-13-15-36-16-14-30/h5-10,17,19,26,32-33H,4,11-16,18H2,1-3H3/t26-/m0/s1.

What are the key properties of (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40910096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).