4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C34H37ClN2O8 — CID 3829321

About 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3829321) has the molecular formula C34H37ClN2O8 and a molecular weight of 637.13 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3829321
• Molecular Formula: C34H37ClN2O8
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.22
• IUPAC Name: 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC
• InChI: InChI=1S/C34H37ClN2O8/c1-41-27-19-24(20-28(42-2)33(27)43-3)30-29(32(39)34(40)37(30)14-4-13-36-15-17-44-18-16-36)31(38)23-7-11-26(12-8-23)45-21-22-5-9-25(35)10-6-22/h5-12,19-20,30,38H,4,13-18,21H2,1-3H3
• InChIKey: LEUMVNFCJMDOSA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 3829321) is 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC.

What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LEUMVNFCJMDOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN2O8/c1-41-27-19-24(20-28(42-2)33(27)43-3)30-29(32(39)34(40)37(30)14-4-13-36-15-17-44-18-16-36)31(38)23-7-11-26(12-8-23)45-21-22-5-9-25(35)10-6-22/h5-12,19-20,30,38H,4,13-18,21H2,1-3H3.

What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 637.13 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3829321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).