5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene

C32H26F10O3 — CID 123408658

IUPAC5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESCCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H26F10O3/c1-2-3-4-18-5-7-19(8-6-18)20-13-24(33)29(25(34)14-20)32(41,42)44-22-11-9-21(10-12-22)31(39,40)45-23-15-26(35)30(27(36)16-23)43-17-28(37)38/h3-4,9-19H,2,5-8H2,1H3
InChIKeyYFKCYQZSLMUNGR-UHFFFAOYSA-N
MW648.54 g/mol
LogP10.86
Rot. Bonds11

About 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene

5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 123408658) has the molecular formula C32H26F10O3 and a molecular weight of 648.54 g/mol. Its IUPAC name is 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
PubChem CID123408658
Molecular FormulaC32H26F10O3
Molecular Weight648.54 g/mol
Exact Mass648.17
IUPAC Name5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESCCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H26F10O3/c1-2-3-4-18-5-7-19(8-6-18)20-13-24(33)29(25(34)14-20)32(41,42)44-22-11-9-21(10-12-22)31(39,40)45-23-15-26(35)30(27(36)16-23)43-17-28(37)38/h3-4,9-19H,2,5-8H2,1H3
InChIKeyYFKCYQZSLMUNGR-UHFFFAOYSA-N
XLogP10.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.54
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene with MolForge

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Related Compounds

4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
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
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
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
CID 20653954
4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
CID 21057423
2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
CID 123219174
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene
CID 122578160
2-[[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 170842709
2-(2,2-difluoroethenoxy)-5-[difluoro-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]phenyl]methoxy]-1,3-difluorobenzene
CID 123658176
4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
CID 163574682

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The IUPAC name of 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 123408658) is 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene is CCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)cc3)c(F)c2)CC1.
What is the InChIKey of 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The InChIKey is YFKCYQZSLMUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F10O3/c1-2-3-4-18-5-7-19(8-6-18)20-13-24(33)29(25(34)14-20)32(41,42)44-22-11-9-21(10-12-22)31(39,40)45-23-15-26(35)30(27(36)16-23)43-17-28(37)38/h3-4,9-19H,2,5-8H2,1H3.
What are the key properties of 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?
5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 648.54 g/mol, XLogP of 10.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 123408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).