(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

C31H32BrNO5 — CID 108718757

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718757) has the molecular formula C31H32BrNO5 and a molecular weight of 578.50 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718757
• Molecular Formula: C31H32BrNO5
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.15
• IUPAC Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H32BrNO5/c1-6-17-38-25-10-8-7-9-23(25)33-27(19-11-14-21(15-12-19)31(2,3)4)26(29(35)30(33)36)28(34)20-13-16-24(37-5)22(32)18-20/h7-16,18,27,34H,6,17H2,1-5H3/b28-26-
• InChIKey: UBMQCVVIOQQSRX-SGEDCAFJSA-N
• XLogP: 7.17
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	7.17
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-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108718757) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UBMQCVVIOQQSRX-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32BrNO5/c1-6-17-38-25-10-8-7-9-23(25)33-27(19-11-14-21(15-12-19)31(2,3)4)26(29(35)30(33)36)28(34)20-13-16-24(37-5)22(32)18-20/h7-16,18,27,34H,6,17H2,1-5H3/b28-26-.

What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 578.50 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).