2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene

C30H34F6O — CID 123838259

IUPAC2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene
SMILESC=CCCc1c(F)cc(OC(F)(F)C2CCC(c3ccc(C(F)=C(F)CCCCC)cc3)CC2)cc1F
InChIInChI=1S/C30H34F6O/c1-3-5-7-9-26(31)29(34)22-12-10-20(11-13-22)21-14-16-23(17-15-21)30(35,36)37-24-18-27(32)25(8-6-4-2)28(33)19-24/h4,10-13,18-19,21,23H,2-3,5-9,14-17H2,1H3
InChIKeyRXFCCARBGQWBLC-UHFFFAOYSA-N
MW524.59 g/mol
LogP10.22
Rot. Bonds12

About 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene

2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 123838259) has the molecular formula C30H34F6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene
PubChem CID123838259
Molecular FormulaC30H34F6O
Molecular Weight524.59 g/mol
Exact Mass524.25
IUPAC Name2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene
SMILESC=CCCc1c(F)cc(OC(F)(F)C2CCC(c3ccc(C(F)=C(F)CCCCC)cc3)CC2)cc1F
InChIInChI=1S/C30H34F6O/c1-3-5-7-9-26(31)29(34)22-12-10-20(11-13-22)21-14-16-23(17-15-21)30(35,36)37-24-18-27(32)25(8-6-4-2)28(33)19-24/h4,10-13,18-19,21,23H,2-3,5-9,14-17H2,1H3
InChIKeyRXFCCARBGQWBLC-UHFFFAOYSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991563
1-[(Z)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22941704
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
CID 123982699
5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane
CID 123753535
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 59329641
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139860839
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
CID 122502096
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene?
The IUPAC name of 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene (CID 123838259) is 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene.
What is the SMILES notation for 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene?
The canonical SMILES for 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene is C=CCCc1c(F)cc(OC(F)(F)C2CCC(c3ccc(C(F)=C(F)CCCCC)cc3)CC2)cc1F.
What is the InChIKey of 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene?
The InChIKey is RXFCCARBGQWBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6O/c1-3-5-7-9-26(31)29(34)22-12-10-20(11-13-22)21-14-16-23(17-15-21)30(35,36)37-24-18-27(32)25(8-6-4-2)28(33)19-24/h4,10-13,18-19,21,23H,2-3,5-9,14-17H2,1H3.
What are the key properties of 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene?
2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 524.59 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 123838259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).