(3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C24H29IN4O3 — CID 89367142

About (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 89367142) has the molecular formula C24H29IN4O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 89367142
• Molecular Formula: C24H29IN4O3
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.13
• IUPAC Name: (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
• SMILES: CC(C)(C)c1ccc(O)c(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1CI
• InChI: InChI=1S/C24H29IN4O3/c1-23(2,3)15-7-8-19(30)13(14(15)11-25)9-17-21(31)29-18(22(32)28-17)10-16-20(24(4,5)6)27-12-26-16/h7-10,12,30H,11H2,1-6H3,(H,26,27)(H,28,32)(H,29,31)/b17-9-,18-10-
• InChIKey: OFVWYWYQEOJFRP-XFQWXJFMSA-N
• XLogP: 2.68
• TPSA: 114.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 89367142) is (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(C)(C)c1ccc(O)c(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1CI.

What is the InChIKey of (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The InChIKey is OFVWYWYQEOJFRP-XFQWXJFMSA-N. The full InChI is InChI=1S/C24H29IN4O3/c1-23(2,3)15-7-8-19(30)13(14(15)11-25)9-17-21(31)29-18(22(32)28-17)10-16-20(24(4,5)6)27-12-26-16/h7-10,12,30H,11H2,1-6H3,(H,26,27)(H,28,32)(H,29,31)/b17-9-,18-10-.

What are the key properties of (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

(3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 548.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 89367142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).