2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane

C33H37F3O2 — CID 67732465

About 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane

2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane (PubChem CID 67732465) has the molecular formula C33H37F3O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
• PubChem CID: 67732465
• Molecular Formula: C33H37F3O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
• SMILES: CC/C=C/COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)cc3F)cc2)c(F)c1F
• InChI: InChI=1S/C33H37F3O2/c1-3-5-7-9-23-10-18-30(38-22-23)26-15-16-27(29(34)21-26)24-11-13-25(14-12-24)28-17-19-31(33(36)32(28)35)37-20-8-6-4-2/h6,8,11-17,19,21,23,30H,3-5,7,9-10,18,20,22H2,1-2H3/b8-6+
• InChIKey: NGPBLVKNQPWMIC-SOFGYWHQSA-N
• XLogP: 9.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane?

The IUPAC name of 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane (CID 67732465) is 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane is CC/C=C/COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)cc3F)cc2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane?

The InChIKey is NGPBLVKNQPWMIC-SOFGYWHQSA-N. The full InChI is InChI=1S/C33H37F3O2/c1-3-5-7-9-23-10-18-30(38-22-23)26-15-16-27(29(34)21-26)24-11-13-25(14-12-24)28-17-19-31(33(36)32(28)35)37-20-8-6-4-2/h6,8,11-17,19,21,23,30H,3-5,7,9-10,18,20,22H2,1-2H3/b8-6+.

What are the key properties of 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane?

2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane has a molecular weight of 522.65 g/mol, XLogP of 9.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane is sourced from PubChem (CID 67732465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).