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

C37H44N2O7 — CID 4698905

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4698905) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4698905
• Molecular Formula: C37H44N2O7
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.31
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC
• InChI: InChI=1S/C37H44N2O7/c1-4-5-8-21-45-31-16-13-28(24-32(31)43-3)34-33(36(41)37(42)39(34)18-17-38-19-22-44-23-20-38)35(40)27-11-14-30(15-12-27)46-25-29-10-7-6-9-26(29)2/h6-7,9-16,24,34,40H,4-5,8,17-23,25H2,1-3H3
• InChIKey: HLXOHUDUDFZHLE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	5.91
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': 'Aliphatic_long_chain', '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-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 4698905) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC.

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

The InChIKey is HLXOHUDUDFZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-4-5-8-21-45-31-16-13-28(24-32(31)43-3)34-33(36(41)37(42)39(34)18-17-38-19-22-44-23-20-38)35(40)27-11-14-30(15-12-27)46-25-29-10-7-6-9-26(29)2/h6-7,9-16,24,34,40H,4-5,8,17-23,25H2,1-3H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 628.77 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).