5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C33H25F7O — CID 59329231

IUPAC5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C33H25F7O/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-26(28(34)15-23)24-12-14-27(29(35)16-24)33(39,40)41-25-17-30(36)32(38)31(37)18-25/h2,7-20H,1,3-6H2
InChIKeyLIWOFQYYXSVVCI-UHFFFAOYSA-N
MW570.55 g/mol
LogP10.30
Rot. Bonds7

About 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 59329231) has the molecular formula C33H25F7O and a molecular weight of 570.55 g/mol. Its IUPAC name is 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID59329231
Molecular FormulaC33H25F7O
Molecular Weight570.55 g/mol
Exact Mass570.18
IUPAC Name5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C33H25F7O/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-26(28(34)15-23)24-12-14-27(29(35)16-24)33(39,40)41-25-17-30(36)32(38)31(37)18-25/h2,7-20H,1,3-6H2
InChIKeyLIWOFQYYXSVVCI-UHFFFAOYSA-N
XLogP10.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328399
5-[difluoro-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59329296
5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328154
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
CID 144658294
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 59329231) is 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is LIWOFQYYXSVVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F7O/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-26(28(34)15-23)24-12-14-27(29(35)16-24)33(39,40)41-25-17-30(36)32(38)31(37)18-25/h2,7-20H,1,3-6H2.
What are the key properties of 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 570.55 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59329231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).