[4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate

C36H34FNO7 — CID 58309105

About [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate

[4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate (PubChem CID 58309105) has the molecular formula C36H34FNO7 and a molecular weight of 611.67 g/mol. Its IUPAC name is [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate
• PubChem CID: 58309105
• Molecular Formula: C36H34FNO7
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.23
• IUPAC Name: [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate
• SMILES: CCC1(COCCOc2ccc(C(=O)Oc3ccc(-c4ccc(C#N)c(F)c4)cc3C(OOC)c3ccccc3)cc2)COC1
• InChI: InChI=1S/C36H34FNO7/c1-3-36(23-42-24-36)22-41-17-18-43-30-14-11-26(12-15-30)35(39)44-33-16-13-27(28-9-10-29(21-38)32(37)20-28)19-31(33)34(45-40-2)25-7-5-4-6-8-25/h4-16,19-20,34H,3,17-18,22-24H2,1-2H3
• InChIKey: DAXLWWUYCLDLLV-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 96.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

The IUPAC name of [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate (CID 58309105) is [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate.

What is the SMILES notation for [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

The canonical SMILES for [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate is CCC1(COCCOc2ccc(C(=O)Oc3ccc(-c4ccc(C#N)c(F)c4)cc3C(OOC)c3ccccc3)cc2)COC1.

What is the InChIKey of [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

The InChIKey is DAXLWWUYCLDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FNO7/c1-3-36(23-42-24-36)22-41-17-18-43-30-14-11-26(12-15-30)35(39)44-33-16-13-27(28-9-10-29(21-38)32(37)20-28)19-31(33)34(45-40-2)25-7-5-4-6-8-25/h4-16,19-20,34H,3,17-18,22-24H2,1-2H3.

What are the key properties of [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

[4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate has a molecular weight of 611.67 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate is sourced from PubChem (CID 58309105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).