2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide

C11H15ClFNO2 — CID 170000286

IUPAC2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC
InChIInChI=1S/C11H15ClFNO2/c1-3-5-14-11(15)8-16-10(4-2)6-9(13)7-12/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)/b9-7-,10-6+
InChIKeyWSIFLAYFULFWNR-ODUODFHUSA-N
MW247.70 g/mol
LogP2.65
Rot. Bonds7

About 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide

2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide (PubChem CID 170000286) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide.

Molecular Properties

Compound Name2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide
PubChem CID170000286
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC
InChIInChI=1S/C11H15ClFNO2/c1-3-5-14-11(15)8-16-10(4-2)6-9(13)7-12/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)/b9-7-,10-6+
InChIKeyWSIFLAYFULFWNR-ODUODFHUSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The IUPAC name of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide (CID 170000286) is 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide.
What is the SMILES notation for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The canonical SMILES for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide is C=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC.
What is the InChIKey of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The InChIKey is WSIFLAYFULFWNR-ODUODFHUSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-3-5-14-11(15)8-16-10(4-2)6-9(13)7-12/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)/b9-7-,10-6+.
What are the key properties of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide?
2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide has a molecular weight of 247.70 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide is sourced from PubChem (CID 170000286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).