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

C40H42N2O7 — CID 4698448

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4698448) has the molecular formula C40H42N2O7 and a molecular weight of 662.78 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4698448
• Molecular Formula: C40H42N2O7
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.30
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C40H42N2O7/c1-28-8-6-11-30(24-28)27-48-33-15-12-31(13-16-33)38(43)36-37(42(40(45)39(36)44)19-7-18-41-20-22-47-23-21-41)32-14-17-34(35(25-32)46-2)49-26-29-9-4-3-5-10-29/h3-6,8-17,24-25,37,43H,7,18-23,26-27H2,1-2H3
• InChIKey: PDHPEZMKXHUJPN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	6.31
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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4698448) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1.

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

The InChIKey is PDHPEZMKXHUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O7/c1-28-8-6-11-30(24-28)27-48-33-15-12-31(13-16-33)38(43)36-37(42(40(45)39(36)44)19-7-18-41-20-22-47-23-21-41)32-14-17-34(35(25-32)46-2)49-26-29-9-4-3-5-10-29/h3-6,8-17,24-25,37,43H,7,18-23,26-27H2,1-2H3.

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 662.78 g/mol, XLogP of 6.31, 13 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-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).