1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene

C31H34F2O5 — CID 91167468

About 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene

1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene (PubChem CID 91167468) has the molecular formula C31H34F2O5 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene
• PubChem CID: 91167468
• Molecular Formula: C31H34F2O5
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.24
• IUPAC Name: 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene
• SMILES: C=COCCCOc1ccc(CCc2ccc(-c3ccc(OCCCOCOC=C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C31H34F2O5/c1-3-34-19-5-21-37-27-14-8-24(9-15-27)7-10-26-13-18-29(31(33)30(26)32)25-11-16-28(17-12-25)38-22-6-20-36-23-35-4-2/h3-4,8-9,11-18H,1-2,5-7,10,19-23H2
• InChIKey: UPXINSVMVVMVLQ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene (CID 91167468) is 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene is C=COCCCOc1ccc(CCc2ccc(-c3ccc(OCCCOCOC=C)cc3)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene?

The InChIKey is UPXINSVMVVMVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O5/c1-3-34-19-5-21-37-27-14-8-24(9-15-27)7-10-26-13-18-29(31(33)30(26)32)25-11-16-28(17-12-25)38-22-6-20-36-23-35-4-2/h3-4,8-9,11-18H,1-2,5-7,10,19-23H2.

What are the key properties of 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene?

1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene has a molecular weight of 524.60 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 91167468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).