1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene

C35H21ClF10O — CID 129036509

About 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene

1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene (PubChem CID 129036509) has the molecular formula C35H21ClF10O and a molecular weight of 682.99 g/mol. Its IUPAC name is 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
• PubChem CID: 129036509
• Molecular Formula: C35H21ClF10O
• Molecular Weight: 682.99 g/mol
• Exact Mass: 682.11
• IUPAC Name: 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
• SMILES: CCCCCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C35H21ClF10O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-14-27(37)25(28(38)15-22)13-12-23-16-29(39)33(30(40)17-23)35(45,46)47-24-18-26(36)32(31(41)19-24)34(42,43)44/h6-9,14-19H,2-5H2,1H3
• InChIKey: GKZBUEHKLUSFHB-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.99
LogP ≤ 5	10.71
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?

The IUPAC name of 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene (CID 129036509) is 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene.

What is the SMILES notation for 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?

The canonical SMILES for 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene is CCCCCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?

The InChIKey is GKZBUEHKLUSFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21ClF10O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-14-27(37)25(28(38)15-22)13-12-23-16-29(39)33(30(40)17-23)35(45,46)47-24-18-26(36)32(31(41)19-24)34(42,43)44/h6-9,14-19H,2-5H2,1H3.

What are the key properties of 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?

1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 682.99 g/mol, XLogP of 10.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 129036509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).