(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate

C17H19F5O5 — CID 140621862

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
SMILESCC(C)C(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O5/c1-9(2)10(23)3-5-25-7-8-26-6-4-11(24)27-17-15(21)13(19)12(18)14(20)16(17)22/h9H,3-8H2,1-2H3
InChIKeyXQELCICCXPRIOU-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.33
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate (PubChem CID 140621862) has the molecular formula C17H19F5O5 and a molecular weight of 398.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
PubChem CID140621862
Molecular FormulaC17H19F5O5
Molecular Weight398.32 g/mol
Exact Mass398.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
SMILESCC(C)C(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O5/c1-9(2)10(23)3-5-25-7-8-26-6-4-11(24)27-17-15(21)13(19)12(18)14(20)16(17)22/h9H,3-8H2,1-2H3
InChIKeyXQELCICCXPRIOU-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.33
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

(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
CID 118796279
(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
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
CID 138457265
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
CID 163402826
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 166480186
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate (CID 140621862) is (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate is CC(C)C(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate?
The InChIKey is XQELCICCXPRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O5/c1-9(2)10(23)3-5-25-7-8-26-6-4-11(24)27-17-15(21)13(19)12(18)14(20)16(17)22/h9H,3-8H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate has a molecular weight of 398.32 g/mol, XLogP of 3.33, 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-(4-methyl-3-oxopentoxy)ethoxy]propanoate is sourced from PubChem (CID 140621862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).