(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate

C16H15F5O5 — CID 118796279

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
SMILESC#CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5O5/c1-2-4-23-6-8-25-9-7-24-5-3-10(22)26-16-14(20)12(18)11(17)13(19)15(16)21/h1H,3-9H2
InChIKeyQDAONBJCOYULHT-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.36
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate (PubChem CID 118796279) has the molecular formula C16H15F5O5 and a molecular weight of 382.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
PubChem CID118796279
Molecular FormulaC16H15F5O5
Molecular Weight382.28 g/mol
Exact Mass382.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
SMILESC#CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5O5/c1-2-4-23-6-8-25-9-7-24-5-3-10(22)26-16-14(20)12(18)11(17)13(19)15(16)21/h1H,3-9H2
InChIKeyQDAONBJCOYULHT-UHFFFAOYSA-N
XLogP2.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
CID 140621862
(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
CID 138457265
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 166479446
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90119172
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 166068892
[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
CID 163402826
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 169018944
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176973015
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 166480186
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
CID 90041039
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
methyl 3-[(3-methoxy-3-oxopropyl)-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanoate
CID 153484901

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate (CID 118796279) is (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate is C#CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate?
The InChIKey is QDAONBJCOYULHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5O5/c1-2-4-23-6-8-25-9-7-24-5-3-10(22)26-16-14(20)12(18)11(17)13(19)15(16)21/h1H,3-9H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate has a molecular weight of 382.28 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 118796279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).