1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene

C31H36F4O2 — CID 89430040

IUPAC1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCOc1ccc(/C=C/C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H36F4O2/c1-3-19-37-27-18-13-23(28(32)31(27)35)10-7-20-5-8-21(9-6-20)25-16-17-26(30(34)29(25)33)22-11-14-24(15-12-22)36-4-2/h3,7,10,13,16-18,20-22,24H,1,4-6,8-9,11-12,14-15,19H2,2H3/b10-7+
InChIKeyXHBALWXJKLITCD-JXMROGBWSA-N
MW516.62 g/mol
LogP8.86
Rot. Bonds9

About 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene

1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89430040) has the molecular formula C31H36F4O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
PubChem CID89430040
Molecular FormulaC31H36F4O2
Molecular Weight516.62 g/mol
Exact Mass516.27
IUPAC Name1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCOc1ccc(/C=C/C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H36F4O2/c1-3-19-37-27-18-13-23(28(32)31(27)35)10-7-20-5-8-21(9-6-20)25-16-17-26(30(34)29(25)33)22-11-14-24(15-12-22)36-4-2/h3,7,10,13,16-18,20-22,24H,1,4-6,8-9,11-12,14-15,19H2,2H3/b10-7+
InChIKeyXHBALWXJKLITCD-JXMROGBWSA-N
XLogP8.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 58.86
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

1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-ethenyl-4-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 58140557
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol
CID 143875193
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (CID 89430040) is 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is C=CCOc1ccc(/C=C/C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The InChIKey is XHBALWXJKLITCD-JXMROGBWSA-N. The full InChI is InChI=1S/C31H36F4O2/c1-3-19-37-27-18-13-23(28(32)31(27)35)10-7-20-5-8-21(9-6-20)25-16-17-26(30(34)29(25)33)22-11-14-24(15-12-22)36-4-2/h3,7,10,13,16-18,20-22,24H,1,4-6,8-9,11-12,14-15,19H2,2H3/b10-7+.
What are the key properties of 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 516.62 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).