(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C34H40N2O5 — CID 108709775

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709775) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709775
• Molecular Formula: C34H40N2O5
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.29
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(N(CC)CC)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C34H40N2O5/c1-8-35(9-2)24-17-14-22(15-18-24)30-29(32(38)33(39)36(30)25-12-11-13-26(21-25)40-7)31(37)23-16-19-28(41-10-3)27(20-23)34(4,5)6/h11-21,30,37H,8-10H2,1-7H3/b31-29-
• InChIKey: SEWFLFNUUMDQKQ-YCNYHXFESA-N
• XLogP: 6.86
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108709775) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(N(CC)CC)cc2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SEWFLFNUUMDQKQ-YCNYHXFESA-N. The full InChI is InChI=1S/C34H40N2O5/c1-8-35(9-2)24-17-14-22(15-18-24)30-29(32(38)33(39)36(30)25-12-11-13-26(21-25)40-7)31(37)23-16-19-28(41-10-3)27(20-23)34(4,5)6/h11-21,30,37H,8-10H2,1-7H3/b31-29-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 556.70 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).