5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C33H38N2O6 — CID 3518389

About 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3518389) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 3518389
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C33H38N2O6/c1-5-17-40-26-12-9-24(10-13-26)31(36)29-30(35(33(38)32(29)37)21-23-8-7-16-34-20-23)25-11-14-27(28(19-25)39-6-2)41-18-15-22(3)4/h7-14,16,19-20,22,30,36H,5-6,15,17-18,21H2,1-4H3
• InChIKey: BITBFKXAGOCHIH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3518389) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is BITBFKXAGOCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-5-17-40-26-12-9-24(10-13-26)31(36)29-30(35(33(38)32(29)37)21-23-8-7-16-34-20-23)25-11-14-27(28(19-25)39-6-2)41-18-15-22(3)4/h7-14,16,19-20,22,30,36H,5-6,15,17-18,21H2,1-4H3.

What are the key properties of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 558.68 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3518389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).