(4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C30H21F5N2O3 — CID 126043419

About (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126043419) has the molecular formula C30H21F5N2O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126043419
• Molecular Formula: C30H21F5N2O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.15
• IUPAC Name: (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)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)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H21F5N2O3/c1-3-39-23-14-17(11-12-22(23)40-15-19-9-6-8-18-7-4-5-10-20(18)19)13-21-16(2)36-37(30(21)38)29-27(34)25(32)24(31)26(33)28(29)35/h4-14H,3,15H2,1-2H3/b21-13+
• InChIKey: SBPRKOUMYKQXHW-FYJGNVAPSA-N
• XLogP: 7.32
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	7.32
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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126043419) is (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)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)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is SBPRKOUMYKQXHW-FYJGNVAPSA-N. The full InChI is InChI=1S/C30H21F5N2O3/c1-3-39-23-14-17(11-12-22(23)40-15-19-9-6-8-18-7-4-5-10-20(18)19)13-21-16(2)36-37(30(21)38)29-27(34)25(32)24(31)26(33)28(29)35/h4-14H,3,15H2,1-2H3/b21-13+.

What are the key properties of (4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 552.50 g/mol, XLogP of 7.32, 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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126043419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).