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

C21H29F3N2O4 — CID 178007775

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
InChIInChI=1S/C19H23F3N2O4.C2H6/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;1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;1-2H3/b11-6+,12-7+;
InChIKeyMMFDYWYRWVYFFT-BBLKRJOSSA-N
MW430.47 g/mol
LogP3.86
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 178007775) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 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 CID178007775
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
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
InChIInChI=1S/C19H23F3N2O4.C2H6/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;1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;1-2H3/b11-6+,12-7+;
InChIKeyMMFDYWYRWVYFFT-BBLKRJOSSA-N
XLogP3.86
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
CID 171556949
ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558199
6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556950
6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558200

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 178007775) 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.
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 MMFDYWYRWVYFFT-BBLKRJOSSA-N. The full InChI is InChI=1S/C19H23F3N2O4.C2H6/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;1-2/h4,6-9,13,16-18,25-26H,1,5,10H2,2-3H3;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 430.47 g/mol, XLogP of 3.86, 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 178007775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).