2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene

C39H19F11O — CID 134377856

About 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene

2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene (PubChem CID 134377856) has the molecular formula C39H19F11O and a molecular weight of 712.56 g/mol. Its IUPAC name is 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene
• PubChem CID: 134377856
• Molecular Formula: C39H19F11O
• Molecular Weight: 712.56 g/mol
• Exact Mass: 712.13
• IUPAC Name: 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene
• SMILES: Cc1ccc(-c2cc(F)c3c(F)c(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)cc4C)c(F)cc3c2)cc1
• InChI: InChI=1S/C39H19F11O/c1-18-3-5-20(6-4-18)22-10-23-13-28(40)26(37(47)36(23)30(42)12-22)8-7-21-11-29(41)27(9-19(21)2)39(49,50)51-25-16-31(43)35(32(44)17-25)24-14-33(45)38(48)34(46)15-24/h3-6,9-17H,1-2H3
• InChIKey: FVEONRJRHSQCMC-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.56
LogP ≤ 5	11.57
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 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene?

The IUPAC name of 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene (CID 134377856) is 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene.

What is the SMILES notation for 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene?

The canonical SMILES for 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene is Cc1ccc(-c2cc(F)c3c(F)c(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)cc4C)c(F)cc3c2)cc1.

What is the InChIKey of 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene?

The InChIKey is FVEONRJRHSQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19F11O/c1-18-3-5-20(6-4-18)22-10-23-13-28(40)26(37(47)36(23)30(42)12-22)8-7-21-11-29(41)27(9-19(21)2)39(49,50)51-25-16-31(43)35(32(44)17-25)24-14-33(45)38(48)34(46)15-24/h3-6,9-17H,1-2H3.

What are the key properties of 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene?

2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene has a molecular weight of 712.56 g/mol, XLogP of 11.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene is sourced from PubChem (CID 134377856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).