4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C34H46N2O7 — CID 5197674

About 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5197674) has the molecular formula C34H46N2O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 5197674
• Molecular Formula: C34H46N2O7
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.33
• IUPAC Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H46N2O7/c1-22(2)11-16-42-28-10-7-25(20-29(28)40-6)31-30(32(37)26-8-9-27(24(5)19-26)43-21-23(3)4)33(38)34(39)36(31)13-12-35-14-17-41-18-15-35/h7-10,19-20,22-23,31,37H,11-18,21H2,1-6H3
• InChIKey: LSDVYXJNOABFKR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5197674) is 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C.

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

The InChIKey is LSDVYXJNOABFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O7/c1-22(2)11-16-42-28-10-7-25(20-29(28)40-6)31-30(32(37)26-8-9-27(24(5)19-26)43-21-23(3)4)33(38)34(39)36(31)13-12-35-14-17-41-18-15-35/h7-10,19-20,22-23,31,37H,11-18,21H2,1-6H3.

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

4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 594.75 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5197674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).