4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene

C32H35F7O — CID 122502250

IUPAC4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
SMILESC=CCCC1CCC(/C=C/C2CCC(c3ccc(C(F)(F)Oc4ccc(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H35F7O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-28(29(33)19-25)32(38,39)40-26-16-18-27(30(34)20-26)31(35,36)37/h2,9-10,15-24H,1,3-8,11-14H2/b10-9+
InChIKeyFUYVYHCDEYQOQL-MDZDMXLPSA-N
MW568.62 g/mol
LogP10.71
Rot. Bonds9

About 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene

4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene (PubChem CID 122502250) has the molecular formula C32H35F7O and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
PubChem CID122502250
Molecular FormulaC32H35F7O
Molecular Weight568.62 g/mol
Exact Mass568.26
IUPAC Name4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
SMILESC=CCCC1CCC(/C=C/C2CCC(c3ccc(C(F)(F)Oc4ccc(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H35F7O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-28(29(33)19-25)32(38,39)40-26-16-18-27(30(34)20-26)31(35,36)37/h2,9-10,15-24H,1,3-8,11-14H2/b10-9+
InChIKeyFUYVYHCDEYQOQL-MDZDMXLPSA-N
XLogP10.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
CID 89280387
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane
CID 122577248
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene?
The IUPAC name of 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene (CID 122502250) is 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene.
What is the SMILES notation for 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene?
The canonical SMILES for 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene is C=CCCC1CCC(/C=C/C2CCC(c3ccc(C(F)(F)Oc4ccc(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene?
The InChIKey is FUYVYHCDEYQOQL-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H35F7O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-28(29(33)19-25)32(38,39)40-26-16-18-27(30(34)20-26)31(35,36)37/h2,9-10,15-24H,1,3-8,11-14H2/b10-9+.
What are the key properties of 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene?
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene has a molecular weight of 568.62 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 122502250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).