1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene

C34H39F3O2 — CID 89430021

IUPAC1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C34H39F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h7-12,15,18-20,23,26,28H,3-6,13-14,16-17,21-22H2,1-2H3/b12-9+
InChIKeyGCJMKJXSOFBRND-FMIVXFBMSA-N
MW536.68 g/mol
LogP9.96
Rot. Bonds12

About 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene

1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene (PubChem CID 89430021) has the molecular formula C34H39F3O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
PubChem CID89430021
Molecular FormulaC34H39F3O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C34H39F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h7-12,15,18-20,23,26,28H,3-6,13-14,16-17,21-22H2,1-2H3/b12-9+
InChIKeyGCJMKJXSOFBRND-FMIVXFBMSA-N
XLogP9.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-[4-(4-but-3-enoxy-2-fluorophenyl)phenyl]ethenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429758
1-(4-ethoxycyclohexyl)-4-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89429966
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430585
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470391
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene (CID 89430021) is 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene is CCCCOc1ccc(-c2ccc(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene?
The InChIKey is GCJMKJXSOFBRND-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H39F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h7-12,15,18-20,23,26,28H,3-6,13-14,16-17,21-22H2,1-2H3/b12-9+.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene has a molecular weight of 536.68 g/mol, XLogP of 9.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).