(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C23H18N4O3 — CID 53308006

About (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 53308006) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 53308006
• Molecular Formula: C23H18N4O3
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.14
• IUPAC Name: (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
• SMILES: Cc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O
• InChI: InChI=1S/C23H18N4O3/c1-14-18(25-13-24-14)12-20-23(30)26-19(22(29)27-20)11-15-6-5-9-17(10-15)21(28)16-7-3-2-4-8-16/h2-13H,1H3,(H,24,25)(H,26,30)(H,27,29)/b19-11-,20-12-
• InChIKey: ZMRYKFOPRRTLBO-YZLQMOBTSA-N
• XLogP: 0.98
• TPSA: 111.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 53308006) is (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is Cc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O.

What is the InChIKey of (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

The InChIKey is ZMRYKFOPRRTLBO-YZLQMOBTSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-14-18(25-13-24-14)12-20-23(30)26-19(22(29)27-20)11-15-6-5-9-17(10-15)21(28)16-7-3-2-4-8-16/h2-13H,1H3,(H,24,25)(H,26,30)(H,27,29)/b19-11-,20-12-.

What are the key properties of (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?

(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 398.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53308006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).