6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate

C21H23F5N2O5 — CID 161430314

IUPAC6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate
SMILESO=C(CCCCn1ccnc1)OCCCCCCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5N2O5/c22-15-16(23)18(25)20(19(26)17(15)24)33-21(30)32-12-6-2-1-5-11-31-14(29)7-3-4-9-28-10-8-27-13-28/h8,10,13H,1-7,9,11-12H2
InChIKeyZSJGTFJVFBHMLR-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.07
Rot. Bonds13

About 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate

6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate (PubChem CID 161430314) has the molecular formula C21H23F5N2O5 and a molecular weight of 478.41 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate
PubChem CID161430314
Molecular FormulaC21H23F5N2O5
Molecular Weight478.41 g/mol
Exact Mass478.15
IUPAC Name6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate
SMILESO=C(CCCCn1ccnc1)OCCCCCCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5N2O5/c22-15-16(23)18(25)20(19(26)17(15)24)33-21(30)32-12-6-2-1-5-11-31-14(29)7-3-4-9-28-10-8-27-13-28/h8,10,13H,1-7,9,11-12H2
InChIKeyZSJGTFJVFBHMLR-UHFFFAOYSA-N
XLogP5.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

propyl 8-imidazol-1-yloctanoate
CID 54366798
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
CID 170739594
4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154872835
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate?
The IUPAC name of 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate (CID 161430314) is 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate.
What is the SMILES notation for 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate?
The canonical SMILES for 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate is O=C(CCCCn1ccnc1)OCCCCCCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate?
The InChIKey is ZSJGTFJVFBHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N2O5/c22-15-16(23)18(25)20(19(26)17(15)24)33-21(30)32-12-6-2-1-5-11-31-14(29)7-3-4-9-28-10-8-27-13-28/h8,10,13H,1-7,9,11-12H2.
What are the key properties of 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate?
6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate has a molecular weight of 478.41 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate is sourced from PubChem (CID 161430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).