1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene

C28H40F4O2 — CID 59049009

IUPAC1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
SMILESCCCC1CCC(/C=C/C2CCC(CCC(F)(F)Oc3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F4O2/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)18-19-28(31,32)34-25-17-16-24(33-4-2)26(29)27(25)30/h10-11,16-17,20-23H,3-9,12-15,18-19H2,1-2H3/b11-10+
InChIKeyHDPAPYXPYDFFLG-ZHACJKMWSA-N
MW484.62 g/mol
LogP9.08
Rot. Bonds11

About 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene

1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene (PubChem CID 59049009) has the molecular formula C28H40F4O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
PubChem CID59049009
Molecular FormulaC28H40F4O2
Molecular Weight484.62 g/mol
Exact Mass484.30
IUPAC Name1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
SMILESCCCC1CCC(/C=C/C2CCC(CCC(F)(F)Oc3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F4O2/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)18-19-28(31,32)34-25-17-16-24(33-4-2)26(29)27(25)30/h10-11,16-17,20-23H,3-9,12-15,18-19H2,1-2H3/b11-10+
InChIKeyHDPAPYXPYDFFLG-ZHACJKMWSA-N
XLogP9.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene (CID 59049009) is 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene is CCCC1CCC(/C=C/C2CCC(CCC(F)(F)Oc3ccc(OCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is HDPAPYXPYDFFLG-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H40F4O2/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)18-19-28(31,32)34-25-17-16-24(33-4-2)26(29)27(25)30/h10-11,16-17,20-23H,3-9,12-15,18-19H2,1-2H3/b11-10+.
What are the key properties of 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene?
1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 484.62 g/mol, XLogP of 9.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 59049009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).