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

C34H40N2O4 — CID 108711002

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108711002) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711002
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C34H40N2O4/c1-9-35(10-2)25-15-12-23(13-16-25)30-29(31(37)24-14-18-28(40-8)26(20-24)34(5,6)7)32(38)33(39)36(30)27-17-11-21(3)19-22(27)4/h11-20,30,37H,9-10H2,1-8H3/b31-29-
• InChIKey: ZEUOELBFBKADKX-YCNYHXFESA-N
• XLogP: 7.08
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (CID 108711002) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.

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

The InChIKey is ZEUOELBFBKADKX-YCNYHXFESA-N. The full InChI is InChI=1S/C34H40N2O4/c1-9-35(10-2)25-15-12-23(13-16-25)30-29(31(37)24-14-18-28(40-8)26(20-24)34(5,6)7)32(38)33(39)36(30)27-17-11-21(3)19-22(27)4/h11-20,30,37H,9-10H2,1-8H3/b31-29-.

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.70 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).