ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C25H41F3N2O4 — CID 171558199

IUPACethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC=C/C(=C\C=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1)CC.CC.CC.CC
InChIInChI=1S/C19H23F3N2O4.3C2H6/c1-4-12(5-2)7-6-11(3)17-18(16(26)13(25)10-27-17)28-15-9-23-8-14(24-15)19(20,21)22;3*1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;3*1-2H3/b11-6+,12-7+;;;
InChIKeyFFNUEDSNOOCXIC-HEKXLIHZSA-N
MW490.61 g/mol
LogP5.91
Rot. Bonds6

About ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171558199) has the molecular formula C25H41F3N2O4 and a molecular weight of 490.61 g/mol. Its IUPAC name is ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Nameethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171558199
Molecular FormulaC25H41F3N2O4
Molecular Weight490.61 g/mol
Exact Mass490.30
IUPAC Nameethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC=C/C(=C\C=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1)CC.CC.CC.CC
InChIInChI=1S/C19H23F3N2O4.3C2H6/c1-4-12(5-2)7-6-11(3)17-18(16(26)13(25)10-27-17)28-15-9-23-8-14(24-15)19(20,21)22;3*1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;3*1-2H3/b11-6+,12-7+;;;
InChIKeyFFNUEDSNOOCXIC-HEKXLIHZSA-N
XLogP5.91
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171558199) is ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is C=C/C(=C\C=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1)CC.CC.CC.CC.
What is the InChIKey of ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is FFNUEDSNOOCXIC-HEKXLIHZSA-N. The full InChI is InChI=1S/C19H23F3N2O4.3C2H6/c1-4-12(5-2)7-6-11(3)17-18(16(26)13(25)10-27-17)28-15-9-23-8-14(24-15)19(20,21)22;3*1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;3*1-2H3/b11-6+,12-7+;;;.
What are the key properties of ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 490.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171558199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).