5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C30H16F10O2 — CID 123383126

About 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 123383126) has the molecular formula C30H16F10O2 and a molecular weight of 598.44 g/mol. Its IUPAC name is 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
• PubChem CID: 123383126
• Molecular Formula: C30H16F10O2
• Molecular Weight: 598.44 g/mol
• Exact Mass: 598.10
• IUPAC Name: 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
• SMILES: C=CC(F)=C(F)c1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C30H16F10O2/c1-2-23(31)27(35)18-5-3-16(4-6-18)17-7-9-20(10-8-17)29(36,37)41-21-11-12-22(24(32)15-21)19-13-25(33)28(26(34)14-19)42-30(38,39)40/h2-15H,1H2
• InChIKey: URNUFOPEBISGPA-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The IUPAC name of 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 123383126) is 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The canonical SMILES for 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is C=CC(F)=C(F)c1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The InChIKey is URNUFOPEBISGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F10O2/c1-2-23(31)27(35)18-5-3-16(4-6-18)17-7-9-20(10-8-17)29(36,37)41-21-11-12-22(24(32)15-21)19-13-25(33)28(26(34)14-19)42-30(38,39)40/h2-15H,1H2.

What are the key properties of 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 598.44 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123383126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).