2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene

C39H37F7O2 — CID 59328690

IUPAC2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(-c4ccc(C5CCC(OCCCC)CC5)cc4F)cc3F)cc2F)cc1F
InChIInChI=1S/C39H37F7O2/c1-3-5-7-25-8-9-27(20-33(25)40)31-17-15-30(23-35(31)42)48-39(45,46)38-36(43)21-28(22-37(38)44)32-16-12-26(19-34(32)41)24-10-13-29(14-11-24)47-18-6-4-2/h3,8-9,12,15-17,19-24,29H,1,4-7,10-11,13-14,18H2,2H3
InChIKeyOXLPXUAPCROJFX-UHFFFAOYSA-N
MW670.71 g/mol
LogP11.81
Rot. Bonds13

About 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene

2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59328690) has the molecular formula C39H37F7O2 and a molecular weight of 670.71 g/mol. Its IUPAC name is 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID59328690
Molecular FormulaC39H37F7O2
Molecular Weight670.71 g/mol
Exact Mass670.27
IUPAC Name2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(-c4ccc(C5CCC(OCCCC)CC5)cc4F)cc3F)cc2F)cc1F
InChIInChI=1S/C39H37F7O2/c1-3-5-7-25-8-9-27(20-33(25)40)31-17-15-30(23-35(31)42)48-39(45,46)38-36(43)21-28(22-37(38)44)32-16-12-26(19-34(32)41)24-10-13-29(14-11-24)47-18-6-4-2/h3,8-9,12,15-17,19-24,29H,1,4-7,10-11,13-14,18H2,2H3
InChIKeyOXLPXUAPCROJFX-UHFFFAOYSA-N
XLogP11.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene with MolForge

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Related Compounds

1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59328691
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene (CID 59328690) is 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene is C=CCCc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(-c4ccc(C5CCC(OCCCC)CC5)cc4F)cc3F)cc2F)cc1F.
What is the InChIKey of 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is OXLPXUAPCROJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F7O2/c1-3-5-7-25-8-9-27(20-33(25)40)31-17-15-30(23-35(31)42)48-39(45,46)38-36(43)21-28(22-37(38)44)32-16-12-26(19-34(32)41)24-10-13-29(14-11-24)47-18-6-4-2/h3,8-9,12,15-17,19-24,29H,1,4-7,10-11,13-14,18H2,2H3.
What are the key properties of 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 670.71 g/mol, XLogP of 11.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).