ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne

C23H36FNO3 — CID 144509298

IUPACethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne
SMILESC#CC.C=C/C(F)=C\C(=C\OCC(=O)NCC/C=C\C(=C/C)OC)CC.CC
InChIInChI=1S/C18H26FNO3.C3H4.C2H6/c1-5-15(12-16(19)6-2)13-23-14-18(21)20-11-9-8-10-17(7-3)22-4;1-3-2;1-2/h6-8,10,12-13H,2,5,9,11,14H2,1,3-4H3,(H,20,21);1H,2H3;1-2H3/b10-8-,15-13+,16-12+,17-7+;;
InChIKeySVRWYYKZTIJSMI-AHRLOVQQSA-N
MW393.54 g/mol
LogP5.61
Rot. Bonds11

About ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne

ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne (PubChem CID 144509298) has the molecular formula C23H36FNO3 and a molecular weight of 393.54 g/mol. Its IUPAC name is ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne.

Molecular Properties

Compound Nameethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne
PubChem CID144509298
Molecular FormulaC23H36FNO3
Molecular Weight393.54 g/mol
Exact Mass393.27
IUPAC Nameethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne
SMILESC#CC.C=C/C(F)=C\C(=C\OCC(=O)NCC/C=C\C(=C/C)OC)CC.CC
InChIInChI=1S/C18H26FNO3.C3H4.C2H6/c1-5-15(12-16(19)6-2)13-23-14-18(21)20-11-9-8-10-17(7-3)22-4;1-3-2;1-2/h6-8,10,12-13H,2,5,9,11,14H2,1,3-4H3,(H,20,21);1H,2H3;1-2H3/b10-8-,15-13+,16-12+,17-7+;;
InChIKeySVRWYYKZTIJSMI-AHRLOVQQSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne?
The IUPAC name of ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne (CID 144509298) is ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne.
What is the SMILES notation for ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne?
The canonical SMILES for ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne is C#CC.C=C/C(F)=C\C(=C\OCC(=O)NCC/C=C\C(=C/C)OC)CC.CC.
What is the InChIKey of ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne?
The InChIKey is SVRWYYKZTIJSMI-AHRLOVQQSA-N. The full InChI is InChI=1S/C18H26FNO3.C3H4.C2H6/c1-5-15(12-16(19)6-2)13-23-14-18(21)20-11-9-8-10-17(7-3)22-4;1-3-2;1-2/h6-8,10,12-13H,2,5,9,11,14H2,1,3-4H3,(H,20,21);1H,2H3;1-2H3/b10-8-,15-13+,16-12+,17-7+;;.
What are the key properties of ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne?
ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne has a molecular weight of 393.54 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1E,3E)-2-ethyl-4-fluorohexa-1,3,5-trienoxy]-N-[(3Z,5E)-5-methoxyhepta-3,5-dienyl]acetamide;prop-1-yne is sourced from PubChem (CID 144509298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).