N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide

C18H27F2NO2S — CID 142806566

IUPACN-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide
SMILESC=C/C(=C\C=C(C)\C(C)=C\SCC)C(O)C(CF)NC(=O)C(C)F
InChIInChI=1S/C18H27F2NO2S/c1-6-15(9-8-12(3)13(4)11-24-7-2)17(22)16(10-19)21-18(23)14(5)20/h6,8-9,11,14,16-17,22H,1,7,10H2,2-5H3,(H,21,23)/b12-8+,13-11+,15-9+
InChIKeyGYPHKAJNZXILED-BJVHEZQESA-N
MW359.48 g/mol
LogP3.88
Rot. Bonds10

About N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide

N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide (PubChem CID 142806566) has the molecular formula C18H27F2NO2S and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide.

Molecular Properties

Compound NameN-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide
PubChem CID142806566
Molecular FormulaC18H27F2NO2S
Molecular Weight359.48 g/mol
Exact Mass359.17
IUPAC NameN-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide
SMILESC=C/C(=C\C=C(C)\C(C)=C\SCC)C(O)C(CF)NC(=O)C(C)F
InChIInChI=1S/C18H27F2NO2S/c1-6-15(9-8-12(3)13(4)11-24-7-2)17(22)16(10-19)21-18(23)14(5)20/h6,8-9,11,14,16-17,22H,1,7,10H2,2-5H3,(H,21,23)/b12-8+,13-11+,15-9+
InChIKeyGYPHKAJNZXILED-BJVHEZQESA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide?
The IUPAC name of N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide (CID 142806566) is N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide.
What is the SMILES notation for N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide?
The canonical SMILES for N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide is C=C/C(=C\C=C(C)\C(C)=C\SCC)C(O)C(CF)NC(=O)C(C)F.
What is the InChIKey of N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide?
The InChIKey is GYPHKAJNZXILED-BJVHEZQESA-N. The full InChI is InChI=1S/C18H27F2NO2S/c1-6-15(9-8-12(3)13(4)11-24-7-2)17(22)16(10-19)21-18(23)14(5)20/h6,8-9,11,14,16-17,22H,1,7,10H2,2-5H3,(H,21,23)/b12-8+,13-11+,15-9+.
What are the key properties of N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide?
N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide has a molecular weight of 359.48 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6E,8E)-4-ethenyl-9-ethylsulfanyl-1-fluoro-3-hydroxy-7,8-dimethylnona-4,6,8-trien-2-yl]-2-fluoropropanamide is sourced from PubChem (CID 142806566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).