6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene

C42H26F10O2 — CID 134371400

About 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene

6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene (PubChem CID 134371400) has the molecular formula C42H26F10O2 and a molecular weight of 752.65 g/mol. Its IUPAC name is 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene
• PubChem CID: 134371400
• Molecular Formula: C42H26F10O2
• Molecular Weight: 752.65 g/mol
• Exact Mass: 752.18
• IUPAC Name: 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene
• SMILES: CCCCc1ccc(-c2ccc(-c3cc(F)c4c(F)c(C(F)(F)Oc5cc(F)c(C#Cc6cc(F)c(F)c(F)c6)c(OC)c5)c(F)cc4c3)c(F)c2)cc1
• InChI: InChI=1S/C42H26F10O2/c1-3-4-5-22-6-9-24(10-7-22)25-11-13-29(31(43)17-25)26-16-27-19-34(46)39(41(50)38(27)33(45)18-26)42(51,52)54-28-20-32(44)30(37(21-28)53-2)12-8-23-14-35(47)40(49)36(48)15-23/h6-7,9-11,13-21H,3-5H2,1-2H3
• InChIKey: XKKTWLVIEYTUCP-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.65
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene?

The IUPAC name of 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene (CID 134371400) is 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene.

What is the SMILES notation for 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene?

The canonical SMILES for 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene is CCCCc1ccc(-c2ccc(-c3cc(F)c4c(F)c(C(F)(F)Oc5cc(F)c(C#Cc6cc(F)c(F)c(F)c6)c(OC)c5)c(F)cc4c3)c(F)c2)cc1.

What is the InChIKey of 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene?

The InChIKey is XKKTWLVIEYTUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F10O2/c1-3-4-5-22-6-9-24(10-7-22)25-11-13-29(31(43)17-25)26-16-27-19-34(46)39(41(50)38(27)33(45)18-26)42(51,52)54-28-20-32(44)30(37(21-28)53-2)12-8-23-14-35(47)40(49)36(48)15-23/h6-7,9-11,13-21H,3-5H2,1-2H3.

What are the key properties of 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene?

6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene has a molecular weight of 752.65 g/mol, XLogP of 12.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 134371400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).