(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one

C31H24FIN2O3 — CID 126093706

About (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126093706) has the molecular formula C31H24FIN2O3 and a molecular weight of 618.45 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 126093706
• Molecular Formula: C31H24FIN2O3
• Molecular Weight: 618.45 g/mol
• Exact Mass: 618.08
• IUPAC Name: (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H24FIN2O3/c1-2-37-28-19-22(18-27(33)30(28)38-20-21-13-15-24(32)16-14-21)17-26-29(23-9-5-3-6-10-23)34-35(31(26)36)25-11-7-4-8-12-25/h3-19H,2,20H2,1H3/b26-17-
• InChIKey: YKBRAXNSLQFCLX-ONUIUJJFSA-N
• XLogP: 7.24
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126093706) is (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(I)c1OCc1ccc(F)cc1.

What is the InChIKey of (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is YKBRAXNSLQFCLX-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H24FIN2O3/c1-2-37-28-19-22(18-27(33)30(28)38-20-21-13-15-24(32)16-14-21)17-26-29(23-9-5-3-6-10-23)34-35(31(26)36)25-11-7-4-8-12-25/h3-19H,2,20H2,1H3/b26-17-.

What are the key properties of (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one?

(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 618.45 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).