4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C32H42N2O7 — CID 5195601

About 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5195601) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 5195601
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCCC(C)C)c(OC)c2)c(C)c1
• InChI: InChI=1S/C32H42N2O7/c1-6-40-24-8-9-25(22(4)19-24)30(35)28-29(23-7-10-26(27(20-23)38-5)41-16-11-21(2)3)34(32(37)31(28)36)13-12-33-14-17-39-18-15-33/h7-10,19-21,29,35H,6,11-18H2,1-5H3
• InChIKey: LIJPFQNNYBZQLY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.58
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-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5195601) is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCCC(C)C)c(OC)c2)c(C)c1.

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

The InChIKey is LIJPFQNNYBZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-6-40-24-8-9-25(22(4)19-24)30(35)28-29(23-7-10-26(27(20-23)38-5)41-16-11-21(2)3)34(32(37)31(28)36)13-12-33-14-17-39-18-15-33/h7-10,19-21,29,35H,6,11-18H2,1-5H3.

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

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 566.70 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5195601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).