2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane

C32H33F3O — CID 89002374

About 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane

2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane (PubChem CID 89002374) has the molecular formula C32H33F3O and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane
• PubChem CID: 89002374
• Molecular Formula: C32H33F3O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane
• SMILES: C=CCC/C=C/CCc1ccc(-c2ccc(CCc3c(C)cc(C4CO4)c(C(F)F)c3F)cc2)cc1
• InChI: InChI=1S/C32H33F3O/c1-3-4-5-6-7-8-9-23-10-15-25(16-11-23)26-17-12-24(13-18-26)14-19-27-22(2)20-28(29-21-36-29)30(31(27)33)32(34)35/h3,6-7,10-13,15-18,20,29,32H,1,4-5,8-9,14,19,21H2,2H3/b7-6+
• InChIKey: YBNJHEYLZVPKBN-VOTSOKGWSA-N
• XLogP: 9.05
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane?

The IUPAC name of 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane (CID 89002374) is 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane.

What is the SMILES notation for 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane?

The canonical SMILES for 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane is C=CCC/C=C/CCc1ccc(-c2ccc(CCc3c(C)cc(C4CO4)c(C(F)F)c3F)cc2)cc1.

What is the InChIKey of 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane?

The InChIKey is YBNJHEYLZVPKBN-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H33F3O/c1-3-4-5-6-7-8-9-23-10-15-25(16-11-23)26-17-12-24(13-18-26)14-19-27-22(2)20-28(29-21-36-29)30(31(27)33)32(34)35/h3,6-7,10-13,15-18,20,29,32H,1,4-5,8-9,14,19,21H2,2H3/b7-6+.

What are the key properties of 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane?

2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane has a molecular weight of 490.61 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethyl)-3-fluoro-5-methyl-4-[2-[4-[4-[(3E)-octa-3,7-dienyl]phenyl]phenyl]ethyl]phenyl]oxirane is sourced from PubChem (CID 89002374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).