2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane

C37H38F2O2 — CID 58021328

About 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane

2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane (PubChem CID 58021328) has the molecular formula C37H38F2O2 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
• PubChem CID: 58021328
• Molecular Formula: C37H38F2O2
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
• SMILES: C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3)cc2)OC1
• InChI: InChI=1S/C37H38F2O2/c1-3-5-6-7-26-8-22-34(41-25-26)32-19-15-30(16-20-32)28-11-9-27(10-12-28)29-13-17-31(18-14-29)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,9-21,23,26,34H,4,6-8,22,24-25H2,1-2H3/b5-3+
• InChIKey: WISXEDMGYGZDPD-HWKANZROSA-N
• XLogP: 10.58
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane?

The IUPAC name of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane (CID 58021328) is 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane.

What is the SMILES notation for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane?

The canonical SMILES for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane?

The InChIKey is WISXEDMGYGZDPD-HWKANZROSA-N. The full InChI is InChI=1S/C37H38F2O2/c1-3-5-6-7-26-8-22-34(41-25-26)32-19-15-30(16-20-32)28-11-9-27(10-12-28)29-13-17-31(18-14-29)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,9-21,23,26,34H,4,6-8,22,24-25H2,1-2H3/b5-3+.

What are the key properties of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane?

2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane has a molecular weight of 552.71 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 58021328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).