(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C27H21F5N2O3 — CID 126040928

About (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126040928) has the molecular formula C27H21F5N2O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126040928
• Molecular Formula: C27H21F5N2O3
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.15
• IUPAC Name: (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H21F5N2O3/c1-4-36-20-12-17(9-10-19(20)37-13-16-7-5-14(2)6-8-16)11-18-15(3)33-34(27(18)35)26-24(31)22(29)21(28)23(30)25(26)32/h5-12H,4,13H2,1-3H3/b18-11+
• InChIKey: HHCFNBGHXPBNNU-WOJGMQOQSA-N
• XLogP: 6.47
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	6.47
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126040928) is (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc(C)cc1.

What is the InChIKey of (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is HHCFNBGHXPBNNU-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H21F5N2O3/c1-4-36-20-12-17(9-10-19(20)37-13-16-7-5-14(2)6-8-16)11-18-15(3)33-34(27(18)35)26-24(31)22(29)21(28)23(30)25(26)32/h5-12H,4,13H2,1-3H3/b18-11+.

What are the key properties of (4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 516.47 g/mol, XLogP of 6.47, 7 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126040928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).