5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C38H26F10O — CID 59328936

IUPAC5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(/C(F)=C(\F)c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H26F10O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(39)16-23)24-11-14-28(31(40)17-24)36(45)35(44)25-12-15-29(32(41)18-25)38(47,48)49-26-19-33(42)37(46)34(43)20-26/h6-20H,2-5H2,1H3/b36-35+
InChIKeyMWFAQAJVSFOHQI-ULDVOPSXSA-N
MW688.61 g/mol
LogP12.48
Rot. Bonds11

About 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 59328936) has the molecular formula C38H26F10O and a molecular weight of 688.61 g/mol. Its IUPAC name is 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID59328936
Molecular FormulaC38H26F10O
Molecular Weight688.61 g/mol
Exact Mass688.18
IUPAC Name5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(/C(F)=C(\F)c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H26F10O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(39)16-23)24-11-14-28(31(40)17-24)36(45)35(44)25-12-15-29(32(41)18-25)38(47,48)49-26-19-33(42)37(46)34(43)20-26/h6-20H,2-5H2,1H3/b36-35+
InChIKeyMWFAQAJVSFOHQI-ULDVOPSXSA-N
XLogP12.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.61
LogP ≤ 512.48
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
CID 59328744
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]phenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383742
4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329136
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 59328936) is 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCCCCc1ccc(-c2ccc(-c3ccc(/C(F)=C(\F)c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is MWFAQAJVSFOHQI-ULDVOPSXSA-N. The full InChI is InChI=1S/C38H26F10O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(39)16-23)24-11-14-28(31(40)17-24)36(45)35(44)25-12-15-29(32(41)18-25)38(47,48)49-26-19-33(42)37(46)34(43)20-26/h6-20H,2-5H2,1H3/b36-35+.
What are the key properties of 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 688.61 g/mol, XLogP of 12.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).