1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene

C39H28Cl2F8O — CID 59583233

IUPAC1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene
SMILESC=CCCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C39H28Cl2F8O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)25-16-32(44)37(33(45)17-25)39(48,49)50-27-20-29(40)36(31(43)21-27)24-13-14-28(30(42)15-24)26-18-34(46)38(41)35(47)19-26/h2,9-21H,1,3-8H2
InChIKeyBOMNLWPASNENOW-UHFFFAOYSA-N
MW735.54 g/mol
LogP13.64
Rot. Bonds13

About 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene

1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 59583233) has the molecular formula C39H28Cl2F8O and a molecular weight of 735.54 g/mol. Its IUPAC name is 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene
PubChem CID59583233
Molecular FormulaC39H28Cl2F8O
Molecular Weight735.54 g/mol
Exact Mass734.14
IUPAC Name1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene
SMILESC=CCCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C39H28Cl2F8O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)25-16-32(44)37(33(45)17-25)39(48,49)50-27-20-29(40)36(31(43)21-27)24-13-14-28(30(42)15-24)26-18-34(46)38(41)35(47)19-26/h2,9-21H,1,3-8H2
InChIKeyBOMNLWPASNENOW-UHFFFAOYSA-N
XLogP13.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.54
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene with MolForge

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Related Compounds

1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene
CID 87527987
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 87527992
5-(4-butyl-2-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene;1-chloro-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 160935986
2-(4-chlorophenyl)-5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328379
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
CID 59328905
2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329168
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene (CID 59583233) is 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene is C=CCCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene?
The InChIKey is BOMNLWPASNENOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28Cl2F8O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)25-16-32(44)37(33(45)17-25)39(48,49)50-27-20-29(40)36(31(43)21-27)24-13-14-28(30(42)15-24)26-18-34(46)38(41)35(47)19-26/h2,9-21H,1,3-8H2.
What are the key properties of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene?
1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 735.54 g/mol, XLogP of 13.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 59583233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).