1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene

C39H25ClF10O — CID 123963276

About 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene

1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene (PubChem CID 123963276) has the molecular formula C39H25ClF10O and a molecular weight of 735.06 g/mol. Its IUPAC name is 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene
• PubChem CID: 123963276
• Molecular Formula: C39H25ClF10O
• Molecular Weight: 735.06 g/mol
• Exact Mass: 734.14
• IUPAC Name: 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene
• SMILES: C=CCCC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
• InChI: InChI=1S/C39H25ClF10O/c1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)23-13-33(46)38(34(47)14-23)51-39(49,50)26-19-27(40)35(30(43)20-26)24-15-28(41)36(29(42)16-24)25-17-31(44)37(48)32(45)18-25/h2,5-6,9-20H,1,3-4,7-8H2
• InChIKey: RLQYLGTVLFAWFM-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.06
LogP ≤ 5	13.04
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene?

The IUPAC name of 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene (CID 123963276) is 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene.

What is the SMILES notation for 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene?

The canonical SMILES for 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene is C=CCCC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1.

What is the InChIKey of 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene?

The InChIKey is RLQYLGTVLFAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25ClF10O/c1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)23-13-33(46)38(34(47)14-23)51-39(49,50)26-19-27(40)35(30(43)20-26)24-15-28(41)36(29(42)16-24)25-17-31(44)37(48)32(45)18-25/h2,5-6,9-20H,1,3-4,7-8H2.

What are the key properties of 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene?

1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene has a molecular weight of 735.06 g/mol, XLogP of 13.04, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-5-[[2,6-difluoro-4-(4-octa-3,7-dienylphenyl)phenoxy]-difluoromethyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorobenzene is sourced from PubChem (CID 123963276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).