(3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione

C33H31FN4O4 — CID 170565535

About (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 170565535) has the molecular formula C33H31FN4O4 and a molecular weight of 566.63 g/mol. Its IUPAC name is (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
• PubChem CID: 170565535
• Molecular Formula: C33H31FN4O4
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.23
• IUPAC Name: (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
• SMILES: CC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCOc1ccccc1
• InChI: InChI=1S/C33H31FN4O4/c1-22(2)31-28(35-21-38(31)16-7-17-41-25-9-4-3-5-10-25)20-30-33(40)36-29(32(39)37-30)19-23-8-6-11-27(18-23)42-26-14-12-24(34)13-15-26/h3-6,8-15,18-22H,7,16-17H2,1-2H3,(H,36,40)(H,37,39)/b29-19-,30-20-
• InChIKey: QZUCRVDPBQESKF-NAZWXXJZSA-N
• XLogP: 4.44
• TPSA: 102.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione (CID 170565535) is (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione is CC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCOc1ccccc1.

What is the InChIKey of (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?

The InChIKey is QZUCRVDPBQESKF-NAZWXXJZSA-N. The full InChI is InChI=1S/C33H31FN4O4/c1-22(2)31-28(35-21-38(31)16-7-17-41-25-9-4-3-5-10-25)20-30-33(40)36-29(32(39)37-30)19-23-8-6-11-27(18-23)42-26-14-12-24(34)13-15-26/h3-6,8-15,18-22H,7,16-17H2,1-2H3,(H,36,40)(H,37,39)/b29-19-,30-20-.

What are the key properties of (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?

(3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 566.63 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-[[1-(3-phenoxypropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 170565535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).