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

C39H26ClF11O — CID 58077467

IUPAC1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-11-27(30(41)15-23)24-14-29(40)36(33(44)16-24)25-17-31(42)28(32(43)18-25)12-13-38(47,48)52-26-19-34(45)37(35(46)20-26)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+
InChIKeyICSSACKNSJQNSN-OUKQBFOZSA-N
MW755.07 g/mol
LogP13.61
Rot. Bonds11

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

1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 58077467) has the molecular formula C39H26ClF11O and a molecular weight of 755.07 g/mol. Its IUPAC name is 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
PubChem CID58077467
Molecular FormulaC39H26ClF11O
Molecular Weight755.07 g/mol
Exact Mass754.15
IUPAC Name1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-11-27(30(41)15-23)24-14-29(40)36(33(44)16-24)25-17-31(42)28(32(43)18-25)12-13-38(47,48)52-26-19-34(45)37(35(46)20-26)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+
InChIKeyICSSACKNSJQNSN-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-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tFMePO-CF2-MetFT
CID 134241599
tFMePO-CF2-2tFT
CID 134241600
tFMePO-CF2-3tFT
CID 134241603
tFMePO-CF2-4tFT
CID 134241604
1-Chloro-4-[5,5-difluoro-2-methyl-4-(4-phenylphenyl)pent-4-en-2-yl]oxybenzene
CID 138965443
2-Chloro-4-[2-(3-chloro-4-phenylmethoxyphenyl)-1,1,2,2-tetrafluoroethyl]-1-phenylmethoxybenzene
CID 12084322
2'-Chloro-2,3,3'-trifluoro-4'-methyl-4-((trans-4-(trans-4-butylcyclohexyl)cyclohexyl)methoxy)biphenyl
CID 18332053
2-Chloro-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]-1-(trifluoromethyl)benzene
CID 20036693
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
CID 20653858

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 58077467) is 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is ICSSACKNSJQNSN-OUKQBFOZSA-N. The full InChI is InChI=1S/C39H26ClF11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-11-27(30(41)15-23)24-14-29(40)36(33(44)16-24)25-17-31(42)28(32(43)18-25)12-13-38(47,48)52-26-19-34(45)37(35(46)20-26)39(49,50)51/h6-20H,2-5H2,1H3/b13-12+.
What are the key properties of 1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]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-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 58077467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).