4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C38H46N2O7 — CID 4698398

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4698398) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4698398
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C38H46N2O7/c1-26(2)15-20-46-32-14-11-30(24-33(32)44-4)35-34(37(42)38(43)40(35)17-6-16-39-18-21-45-22-19-39)36(41)29-9-12-31(13-10-29)47-25-28-8-5-7-27(3)23-28/h5,7-14,23-24,26,35,41H,6,15-22,25H2,1-4H3
• InChIKey: YUCGYZBZMHZZFJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	6.15
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-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4698398) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C.

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

The InChIKey is YUCGYZBZMHZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O7/c1-26(2)15-20-46-32-14-11-30(24-33(32)44-4)35-34(37(42)38(43)40(35)17-6-16-39-18-21-45-22-19-39)36(41)29-9-12-31(13-10-29)47-25-28-8-5-7-27(3)23-28/h5,7-14,23-24,26,35,41H,6,15-22,25H2,1-4H3.

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 642.79 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).