(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C20H24F5N3O6 — CID 171587033

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C20H24F5N3O6/c1-13-12-28(27-26-13)3-5-31-7-9-33-11-10-32-8-6-30-4-2-14(29)34-20-18(24)16(22)15(21)17(23)19(20)25/h12H,2-11H2,1H3
InChIKeyNJYKKBBBJMCQRM-UHFFFAOYSA-N
MW497.42 g/mol
LogP2.34
Rot. Bonds16

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171587033) has the molecular formula C20H24F5N3O6 and a molecular weight of 497.42 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID171587033
Molecular FormulaC20H24F5N3O6
Molecular Weight497.42 g/mol
Exact Mass497.16
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C20H24F5N3O6/c1-13-12-28(27-26-13)3-5-31-7-9-33-11-10-32-8-6-30-4-2-14(29)34-20-18(24)16(22)15(21)17(23)19(20)25/h12H,2-11H2,1H3
InChIKeyNJYKKBBBJMCQRM-UHFFFAOYSA-N
XLogP2.34
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649
ethane;2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 176965815
ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole
CID 144977266
ethane;4-methyl-1-(2-propoxyethyl)triazole
CID 156729462
N-methyl-2-[2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155582503
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 169018954
methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid
CID 161061411
(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
CID 140621862
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 166479446
[1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid
CID 168749885
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946416

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 171587033) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is NJYKKBBBJMCQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F5N3O6/c1-13-12-28(27-26-13)3-5-31-7-9-33-11-10-32-8-6-30-4-2-14(29)34-20-18(24)16(22)15(21)17(23)19(20)25/h12H,2-11H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 497.42 g/mol, XLogP of 2.34, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171587033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).