5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene

C36H29F6NOS — CID 59328588

IUPAC5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
SMILESCC/C=C/C1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(N=C=S)cc5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C36H29F6NOS/c1-2-3-4-22-5-7-23(8-6-22)26-18-33(39)35(34(40)19-26)36(41,42)44-28-14-16-30(32(38)20-28)25-11-15-29(31(37)17-25)24-9-12-27(13-10-24)43-21-45/h3-4,9-20,22-23H,2,5-8H2,1H3/b4-3+
InChIKeyBGYDFWQANJFCDU-ONEGZZNKSA-N
MW637.69 g/mol
LogP11.68
Rot. Bonds9

About 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene

5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 59328588) has the molecular formula C36H29F6NOS and a molecular weight of 637.69 g/mol. Its IUPAC name is 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
PubChem CID59328588
Molecular FormulaC36H29F6NOS
Molecular Weight637.69 g/mol
Exact Mass637.19
IUPAC Name5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
SMILESCC/C=C/C1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(N=C=S)cc5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C36H29F6NOS/c1-2-3-4-22-5-7-23(8-6-22)26-18-33(39)35(34(40)19-26)36(41,42)44-28-14-16-30(32(38)20-28)25-11-15-29(31(37)17-25)24-9-12-27(13-10-24)43-21-45/h3-4,9-20,22-23H,2,5-8H2,1H3/b4-3+
InChIKeyBGYDFWQANJFCDU-ONEGZZNKSA-N
XLogP11.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 123408658
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene
CID 59329402
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
CID 59328707
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59328691
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene (CID 59328588) is 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene is CC/C=C/C1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(N=C=S)cc5)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is BGYDFWQANJFCDU-ONEGZZNKSA-N. The full InChI is InChI=1S/C36H29F6NOS/c1-2-3-4-22-5-7-23(8-6-22)26-18-33(39)35(34(40)19-26)36(41,42)44-28-14-16-30(32(38)20-28)25-11-15-29(31(37)17-25)24-9-12-27(13-10-24)43-21-45/h3-4,9-20,22-23H,2,5-8H2,1H3/b4-3+.
What are the key properties of 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene?
5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 637.69 g/mol, XLogP of 11.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).