(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C32H36N2O5 — CID 108681480

About (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108681480) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108681480
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C32H36N2O5/c1-4-7-8-20-39-27-18-12-22(13-19-27)30(36)28-29(23-10-9-11-26(35)21-23)34(32(38)31(28)37)25-16-14-24(15-17-25)33(5-2)6-3/h9-19,21,29,35-36H,4-8,20H2,1-3H3/b30-28-
• InChIKey: XWAKUUAZNCNDRT-HYOGKJQXSA-N
• XLogP: 6.43
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108681480) is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2cccc(O)c2)cc1.

What is the InChIKey of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is XWAKUUAZNCNDRT-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-4-7-8-20-39-27-18-12-22(13-19-27)30(36)28-29(23-10-9-11-26(35)21-23)34(32(38)31(28)37)25-16-14-24(15-17-25)33(5-2)6-3/h9-19,21,29,35-36H,4-8,20H2,1-3H3/b30-28-.

What are the key properties of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).