6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

C42H26F10O — CID 134371374

About 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 134371374) has the molecular formula C42H26F10O and a molecular weight of 736.65 g/mol. Its IUPAC name is 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

• Compound Name: 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
• PubChem CID: 134371374
• Molecular Formula: C42H26F10O
• Molecular Weight: 736.65 g/mol
• Exact Mass: 736.18
• IUPAC Name: 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
• SMILES: CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c6c(F)c(F)c(F)cc6c5)c(F)c4)cc3C)c(F)c2)cc1
• InChI: InChI=1S/C42H26F10O/c1-3-4-5-23-6-8-24(9-7-23)27-13-11-25(32(43)17-27)10-12-26-16-33(44)31(14-22(26)2)28-18-35(46)39(36(47)19-28)42(51,52)53-30-15-29-20-37(48)40(49)41(50)38(29)34(45)21-30/h6-9,11,13-21H,3-5H2,1-2H3
• InChIKey: KAOIYXDEVYMICB-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?

The IUPAC name of 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (CID 134371374) is 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.

What is the SMILES notation for 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?

The canonical SMILES for 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c6c(F)c(F)c(F)cc6c5)c(F)c4)cc3C)c(F)c2)cc1.

What is the InChIKey of 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?

The InChIKey is KAOIYXDEVYMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F10O/c1-3-4-5-23-6-8-24(9-7-23)27-13-11-25(32(43)17-27)10-12-26-16-33(44)31(14-22(26)2)28-18-35(46)39(36(47)19-28)42(51,52)53-30-15-29-20-37(48)40(49)41(50)38(29)34(45)21-30/h6-9,11,13-21H,3-5H2,1-2H3.

What are the key properties of 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?

6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 736.65 g/mol, XLogP of 12.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 134371374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).