ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol

C26H44F3NO3 — CID 143563976

IUPACethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol
SMILESC.C=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1.C=CCO.CC
InChIInChI=1S/C20H28F3NO2.C3H6O.C2H6.CH4/c1-4-9-19(26-20(21,22)23)12-7-6-10-17(3)25-16-24-14-8-11-18(5-2)13-15-24;1-2-3-4;1-2;/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3;2,4H,1,3H2;1-2H3;1H4/b9-4-,10-6+,12-7?,18-5+;;;
InChIKeyKFBQUJCZJIINEU-XYQDAEFFSA-N
MW475.64 g/mol
LogP7.33
Rot. Bonds9

About ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol

ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol (PubChem CID 143563976) has the molecular formula C26H44F3NO3 and a molecular weight of 475.64 g/mol. Its IUPAC name is ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol.

Molecular Properties

Compound Nameethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol
PubChem CID143563976
Molecular FormulaC26H44F3NO3
Molecular Weight475.64 g/mol
Exact Mass475.33
IUPAC Nameethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol
SMILESC.C=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1.C=CCO.CC
InChIInChI=1S/C20H28F3NO2.C3H6O.C2H6.CH4/c1-4-9-19(26-20(21,22)23)12-7-6-10-17(3)25-16-24-14-8-11-18(5-2)13-15-24;1-2-3-4;1-2;/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3;2,4H,1,3H2;1-2H3;1H4/b9-4-,10-6+,12-7?,18-5+;;;
InChIKeyKFBQUJCZJIINEU-XYQDAEFFSA-N
XLogP7.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol?
The IUPAC name of ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol (CID 143563976) is ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol.
What is the SMILES notation for ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol?
The canonical SMILES for ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol is C.C=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1.C=CCO.CC.
What is the InChIKey of ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol?
The InChIKey is KFBQUJCZJIINEU-XYQDAEFFSA-N. The full InChI is InChI=1S/C20H28F3NO2.C3H6O.C2H6.CH4/c1-4-9-19(26-20(21,22)23)12-7-6-10-17(3)25-16-24-14-8-11-18(5-2)13-15-24;1-2-3-4;1-2;/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3;2,4H,1,3H2;1-2H3;1H4/b9-4-,10-6+,12-7?,18-5+;;;.
What are the key properties of ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol?
ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol has a molecular weight of 475.64 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane;methane;prop-2-en-1-ol is sourced from PubChem (CID 143563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).