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

C35H21ClF10O — CID 129036890

IUPAC1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C35H21ClF10O/c1-2-3-4-5-20-6-10-23(27(37)14-20)11-7-21-8-12-24(28(38)15-21)13-9-22-16-29(39)33(30(40)17-22)35(45,46)47-25-18-26(36)32(31(41)19-25)34(42,43)44/h6,8,10,12,14-19H,2-5H2,1H3
InChIKeyWVGCUFOYRBFJOI-UHFFFAOYSA-N
MW682.99 g/mol
LogP10.71
Rot. Bonds7

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

1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene (PubChem CID 129036890) has the molecular formula C35H21ClF10O and a molecular weight of 682.99 g/mol. Its IUPAC name is 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
PubChem CID129036890
Molecular FormulaC35H21ClF10O
Molecular Weight682.99 g/mol
Exact Mass682.11
IUPAC Name1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C35H21ClF10O/c1-2-3-4-5-20-6-10-23(27(37)14-20)11-7-21-8-12-24(28(38)15-21)13-9-22-16-29(39)33(30(40)17-22)35(45,46)47-25-18-26(36)32(31(41)19-25)34(42,43)44/h6,8,10,12,14-19H,2-5H2,1H3
InChIKeyWVGCUFOYRBFJOI-UHFFFAOYSA-N
XLogP10.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
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
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene
CID 129036607
5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036882
5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037356
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene (CID 129036890) is 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is WVGCUFOYRBFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21ClF10O/c1-2-3-4-5-20-6-10-23(27(37)14-20)11-7-21-8-12-24(28(38)15-21)13-9-22-16-29(39)33(30(40)17-22)35(45,46)47-25-18-26(36)32(31(41)19-25)34(42,43)44/h6,8,10,12,14-19H,2-5H2,1H3.
What are the key properties of 1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene?
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-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-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 129036890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).