2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine

C28H40F4N4O3 — CID 171493373

IUPAC2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)/N=C/C(=C\C)C(C)(F)F.CC(F)(F)c1c2c(n[nH]c1=O)C(NC(=O)COC1CCCCCCC1)CC2
InChIInChI=1S/C19H27F2N3O3.C9H13F2N/c1-19(20,21)16-13-9-10-14(17(13)23-24-18(16)26)22-15(25)11-27-12-7-5-3-2-4-6-8-12;1-5-8(9(4,10)11)6-12-7(2)3/h12,14H,2-11H2,1H3,(H,22,25)(H,24,26);5-6H,2H2,1,3-4H3/b;8-5+,12-6+
InChIKeyGIEBXIVTOAGAOY-BZVCZWPPSA-N
MW556.65 g/mol
LogP6.31
Rot. Bonds8

About 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine

2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine (PubChem CID 171493373) has the molecular formula C28H40F4N4O3 and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
PubChem CID171493373
Molecular FormulaC28H40F4N4O3
Molecular Weight556.65 g/mol
Exact Mass556.30
IUPAC Name2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)/N=C/C(=C\C)C(C)(F)F.CC(F)(F)c1c2c(n[nH]c1=O)C(NC(=O)COC1CCCCCCC1)CC2
InChIInChI=1S/C19H27F2N3O3.C9H13F2N/c1-19(20,21)16-13-9-10-14(17(13)23-24-18(16)26)22-15(25)11-27-12-7-5-3-2-4-6-8-12;1-5-8(9(4,10)11)6-12-7(2)3/h12,14H,2-11H2,1H3,(H,22,25)(H,24,26);5-6H,2H2,1,3-4H3/b;8-5+,12-6+
InChIKeyGIEBXIVTOAGAOY-BZVCZWPPSA-N
XLogP6.31
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine with MolForge

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Related Compounds

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492918
(E)-2-[difluoro(phosphanyl)methyl]-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine;7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171493723
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493760
2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171492919
2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171493375

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine?
The IUPAC name of 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine (CID 171493373) is 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine.
What is the SMILES notation for 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine?
The canonical SMILES for 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine is C=C(C)/N=C/C(=C\C)C(C)(F)F.CC(F)(F)c1c2c(n[nH]c1=O)C(NC(=O)COC1CCCCCCC1)CC2.
What is the InChIKey of 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine?
The InChIKey is GIEBXIVTOAGAOY-BZVCZWPPSA-N. The full InChI is InChI=1S/C19H27F2N3O3.C9H13F2N/c1-19(20,21)16-13-9-10-14(17(13)23-24-18(16)26)22-15(25)11-27-12-7-5-3-2-4-6-8-12;1-5-8(9(4,10)11)6-12-7(2)3/h12,14H,2-11H2,1H3,(H,22,25)(H,24,26);5-6H,2H2,1,3-4H3/b;8-5+,12-6+.
What are the key properties of 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine?
2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine has a molecular weight of 556.65 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine is sourced from PubChem (CID 171493373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).