1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene

C39H26ClF11O — CID 58077517

IUPAC1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(40)36(33(44)15-23)25-18-30(41)28(31(42)19-25)12-13-38(47,48)52-26-10-11-27(32(43)20-26)24-16-34(45)37(35(46)17-24)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+
InChIKeyYOSCSOAXCAVERE-OUKQBFOZSA-N
MW755.07 g/mol
LogP13.61
Rot. Bonds11

About 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene

1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene (PubChem CID 58077517) has the molecular formula C39H26ClF11O and a molecular weight of 755.07 g/mol. Its IUPAC name is 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
PubChem CID58077517
Molecular FormulaC39H26ClF11O
Molecular Weight755.07 g/mol
Exact Mass754.15
IUPAC Name1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(40)36(33(44)15-23)25-18-30(41)28(31(42)19-25)12-13-38(47,48)52-26-10-11-27(32(43)20-26)24-16-34(45)37(35(46)17-24)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+
InChIKeyYOSCSOAXCAVERE-OUKQBFOZSA-N
XLogP13.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.07
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]-1-phenylmethyl chloride
CID 16218243
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
4-Butoxy-4''-chloro-3-fluoro-1,1':4',1''-terphenyl
CID 23391142
4''-Chloro-4-ethoxy-2'-fluoro-1,1':4',1''-terphenyl
CID 23391196
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 117713239
tFPO-CF2-bF3T
CID 118390658
tFMePO-CF2-MetFT
CID 134241599
tFMePO-CF2-2tFT
CID 134241600
tFMePO-CF2-3tFT
CID 134241603
tFMePO-CF2-4tFT
CID 134241604

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene (CID 58077517) is 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The InChIKey is YOSCSOAXCAVERE-OUKQBFOZSA-N. The full InChI is InChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(40)36(33(44)15-23)25-18-30(41)28(31(42)19-25)12-13-38(47,48)52-26-10-11-27(32(43)20-26)24-16-34(45)37(35(46)17-24)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+.
What are the key properties of 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene has a molecular weight of 755.07 g/mol, XLogP of 13.61, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 58077517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).