4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene

C36H30F8O2 — CID 59329637

IUPAC4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESC=CCCc1ccc(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C36H30F8O2/c1-2-3-4-22-5-12-27(13-6-22)35(40,41)45-28-14-7-23(8-15-28)24-9-16-29(31(37)19-24)25-10-17-30(32(38)20-25)26-11-18-34(33(39)21-26)46-36(42,43)44/h2,5-6,9-13,16-21,23,28H,1,3-4,7-8,14-15H2
InChIKeyZSQHRDXVBXJVTN-UHFFFAOYSA-N
MW646.62 g/mol
LogP11.25
Rot. Bonds10

About 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene

4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene (PubChem CID 59329637) has the molecular formula C36H30F8O2 and a molecular weight of 646.62 g/mol. Its IUPAC name is 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene.

Molecular Properties

Compound Name4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
PubChem CID59329637
Molecular FormulaC36H30F8O2
Molecular Weight646.62 g/mol
Exact Mass646.21
IUPAC Name4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESC=CCCc1ccc(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C36H30F8O2/c1-2-3-4-22-5-12-27(13-6-22)35(40,41)45-28-14-7-23(8-15-28)24-9-16-29(31(37)19-24)25-10-17-30(32(38)20-25)26-11-18-34(33(39)21-26)46-36(42,43)44/h2,5-6,9-13,16-21,23,28H,1,3-4,7-8,14-15H2
InChIKeyZSQHRDXVBXJVTN-UHFFFAOYSA-N
XLogP11.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.62
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-cyclobutyl-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 162562342
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59330050
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene
CID 59329326
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
CID 126626790
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 59328690
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene?
The IUPAC name of 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene (CID 59329637) is 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene.
What is the SMILES notation for 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene?
The canonical SMILES for 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene is C=CCCc1ccc(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene?
The InChIKey is ZSQHRDXVBXJVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F8O2/c1-2-3-4-22-5-12-27(13-6-22)35(40,41)45-28-14-7-23(8-15-28)24-9-16-29(31(37)19-24)25-10-17-30(32(38)20-25)26-11-18-34(33(39)21-26)46-36(42,43)44/h2,5-6,9-13,16-21,23,28H,1,3-4,7-8,14-15H2.
What are the key properties of 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene?
4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene has a molecular weight of 646.62 g/mol, XLogP of 11.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene is sourced from PubChem (CID 59329637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).