(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C31H34N2O5 — CID 6254568

About (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6254568) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 6254568
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccc(C)c(C)c1
• InChI: InChI=1S/C31H34N2O5/c1-5-36-30-21-25(20-28-24(4)32-33(31(28)34)26-9-7-6-8-10-26)12-14-29(30)38-18-16-35-15-17-37-27-13-11-22(2)23(3)19-27/h6-14,19-21H,5,15-18H2,1-4H3/b28-20+
• InChIKey: GLILQVRMEGZSCT-VFCFBJKWSA-N
• XLogP: 5.98
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6254568) is (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccc(C)c(C)c1.

What is the InChIKey of (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is GLILQVRMEGZSCT-VFCFBJKWSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-5-36-30-21-25(20-28-24(4)32-33(31(28)34)26-9-7-6-8-10-26)12-14-29(30)38-18-16-35-15-17-37-27-13-11-22(2)23(3)19-27/h6-14,19-21H,5,15-18H2,1-4H3/b28-20+.

What are the key properties of (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 514.62 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).