1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

C36H18ClF13O2 — CID 89475883

IUPAC1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESFC(F)=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C36H18ClF13O2/c37-24-10-19(18-6-4-17(5-7-18)2-1-3-31(44)45)11-28(41)33(24)51-35(46,47)22-8-9-23(25(38)16-22)20-12-26(39)32(27(40)13-20)21-14-29(42)34(30(43)15-21)52-36(48,49)50/h3-16H,1-2H2
InChIKeySSSRGUDKRGOHSF-UHFFFAOYSA-N
MW764.96 g/mol
LogP12.92
Rot. Bonds10

About 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 89475883) has the molecular formula C36H18ClF13O2 and a molecular weight of 764.96 g/mol. Its IUPAC name is 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
PubChem CID89475883
Molecular FormulaC36H18ClF13O2
Molecular Weight764.96 g/mol
Exact Mass764.08
IUPAC Name1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESFC(F)=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C36H18ClF13O2/c37-24-10-19(18-6-4-17(5-7-18)2-1-3-31(44)45)11-28(41)33(24)51-35(46,47)22-8-9-23(25(38)16-22)20-12-26(39)32(27(40)13-20)21-14-29(42)34(30(43)15-21)52-36(48,49)50/h3-16H,1-2H2
InChIKeySSSRGUDKRGOHSF-UHFFFAOYSA-N
XLogP12.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.96
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene with MolForge

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Related Compounds

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2-Chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
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CID 13475434
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CID 14580805
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CID 14580815
2-Chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
CID 15590574
2-(4-Chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene
CID 20653857
2-[[4-(4-Chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The IUPAC name of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (CID 89475883) is 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The canonical SMILES for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is FC(F)=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The InChIKey is SSSRGUDKRGOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18ClF13O2/c37-24-10-19(18-6-4-17(5-7-18)2-1-3-31(44)45)11-28(41)33(24)51-35(46,47)22-8-9-23(25(38)16-22)20-12-26(39)32(27(40)13-20)21-14-29(42)34(30(43)15-21)52-36(48,49)50/h3-16H,1-2H2.
What are the key properties of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 764.96 g/mol, XLogP of 12.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 89475883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).