(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C25H26N2O3 — CID 126074838

About (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 126074838) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 126074838
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC
• InChI: InChI=1S/C25H26N2O3/c1-5-11-20-15-19(17-23(29-7-3)24(20)30-14-6-2)16-22-18(4)26-27(25(22)28)21-12-9-8-10-13-21/h5-6,8-10,12-13,15-17H,1-2,7,11,14H2,3-4H3/b22-16+
• InChIKey: RNSCXLLPTXIBIZ-CJLVFECKSA-N
• XLogP: 5.18
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 126074838) is (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC.

What is the InChIKey of (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is RNSCXLLPTXIBIZ-CJLVFECKSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-5-11-20-15-19(17-23(29-7-3)24(20)30-14-6-2)16-22-18(4)26-27(25(22)28)21-12-9-8-10-13-21/h5-6,8-10,12-13,15-17H,1-2,7,11,14H2,3-4H3/b22-16+.

What are the key properties of (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 402.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 126074838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).