(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane

C20H28F3NO2 — CID 143563977

IUPAC(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane
SMILESC=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1
InChIInChI=1S/C20H28F3NO2/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/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3/b9-4-,10-6+,12-7?,18-5+
InChIKeyGAIJYEWPQJQANS-YDEZYGDWSA-N
MW371.44 g/mol
LogP5.50
Rot. Bonds8

About (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane

(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane (PubChem CID 143563977) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane.

Molecular Properties

Compound Name(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane
PubChem CID143563977
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane
SMILESC=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1
InChIInChI=1S/C20H28F3NO2/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/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3/b9-4-,10-6+,12-7?,18-5+
InChIKeyGAIJYEWPQJQANS-YDEZYGDWSA-N
XLogP5.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine
CID 142961733
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
(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane
CID 143090879

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane?
The IUPAC name of (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane (CID 143563977) is (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane.
What is the SMILES notation for (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane?
The canonical SMILES for (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane is C=C(/C=C/C=CC(/C=C\C)OC(F)(F)F)OCN1CCC/C(=C\C)CC1.
What is the InChIKey of (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane?
The InChIKey is GAIJYEWPQJQANS-YDEZYGDWSA-N. The full InChI is InChI=1S/C20H28F3NO2/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/h4-7,9-10,12,19H,3,8,11,13-16H2,1-2H3/b9-4-,10-6+,12-7?,18-5+.
What are the key properties of (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane?
(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane has a molecular weight of 371.44 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane is sourced from PubChem (CID 143563977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).