[cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate

C24H20F3NO3 — CID 170046001

About [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate (PubChem CID 170046001) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate.

Molecular Properties

• Compound Name: [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate
• PubChem CID: 170046001
• Molecular Formula: C24H20F3NO3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate
• SMILES: C/C(=C\C1C2C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C12C)C(F)(F)F
• InChI: InChI=1S/C24H20F3NO3/c1-14(24(25,26)27)11-18-20-21(23(18,20)2)22(29)31-19(13-28)15-7-6-10-17(12-15)30-16-8-4-3-5-9-16/h3-12,18-21H,1-2H3/b14-11+
• InChIKey: YVBDCPHNEGLHGB-SDNWHVSQSA-N
• XLogP: 5.98
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate?

The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate (CID 170046001) is [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate.

What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate?

The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate is C/C(=C\C1C2C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C12C)C(F)(F)F.

What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate?

The InChIKey is YVBDCPHNEGLHGB-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-14(24(25,26)27)11-18-20-21(23(18,20)2)22(29)31-19(13-28)15-7-6-10-17(12-15)30-16-8-4-3-5-9-16/h3-12,18-21H,1-2H3/b14-11+.

What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate?

[cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate is sourced from PubChem (CID 170046001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).