(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate

C22H27F5O5 — CID 138457265

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
SMILESO=C(CCOCCOCCC(=O)C1CCCCCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H27F5O5/c23-17-18(24)20(26)22(21(27)19(17)25)32-16(29)9-11-31-13-12-30-10-8-15(28)14-6-4-2-1-3-5-7-14/h14H,1-13H2
InChIKeyCXWDZOPUNDIKGY-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.03
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate (PubChem CID 138457265) has the molecular formula C22H27F5O5 and a molecular weight of 466.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
PubChem CID138457265
Molecular FormulaC22H27F5O5
Molecular Weight466.44 g/mol
Exact Mass466.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
SMILESO=C(CCOCCOCCC(=O)C1CCCCCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H27F5O5/c23-17-18(24)20(26)22(21(27)19(17)25)32-16(29)9-11-31-13-12-30-10-8-15(28)14-6-4-2-1-3-5-7-14/h14H,1-13H2
InChIKeyCXWDZOPUNDIKGY-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.03
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'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
CID 154972317
(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
CID 118796279
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
CID 140621862
(2,5-dioxopyrrolidin-1-yl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
CID 145439337
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 166479446
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
CID 163402826
1-cycloheptylbutan-1-one
CID 54353743
(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-fluorocyclohexane-1-carboxylate
CID 22123765
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 166480186

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate (CID 138457265) is (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate is O=C(CCOCCOCCC(=O)C1CCCCCCC1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate?
The InChIKey is CXWDZOPUNDIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5O5/c23-17-18(24)20(26)22(21(27)19(17)25)32-16(29)9-11-31-13-12-30-10-8-15(28)14-6-4-2-1-3-5-7-14/h14H,1-13H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate has a molecular weight of 466.44 g/mol, XLogP of 5.03, 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-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate is sourced from PubChem (CID 138457265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).