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

C34H45F3O2 — CID 89429645

IUPAC1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C34H45F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h9,12,15-16,19-20,23-26,29H,3-8,10-11,13-14,17-18,21-22H2,1-2H3/b12-9+
InChIKeyFWXLQVOSGMKDED-FMIVXFBMSA-N
MW542.73 g/mol
LogP10.11
Rot. Bonds12

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

1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene (PubChem CID 89429645) has the molecular formula C34H45F3O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
PubChem CID89429645
Molecular FormulaC34H45F3O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C34H45F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h9,12,15-16,19-20,23-26,29H,3-8,10-11,13-14,17-18,21-22H2,1-2H3/b12-9+
InChIKeyFWXLQVOSGMKDED-FMIVXFBMSA-N
XLogP10.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430040
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
1-[2-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]ethenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470302

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene (CID 89429645) is 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(/C=C/c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene?
The InChIKey is FWXLQVOSGMKDED-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H45F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h9,12,15-16,19-20,23-26,29H,3-8,10-11,13-14,17-18,21-22H2,1-2H3/b12-9+.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene has a molecular weight of 542.73 g/mol, XLogP of 10.11, 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-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89429645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).