(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate

C17H20F5NO5 — CID 14938940

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate
SMILESCCOC(CNC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC
InChIInChI=1S/C17H20F5NO5/c1-3-26-11(27-4-2)8-23-9(24)6-5-7-10(25)28-17-15(21)13(19)12(18)14(20)16(17)22/h11H,3-8H2,1-2H3,(H,23,24)
InChIKeyFMIWJOOVLZDJEK-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.97
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate (PubChem CID 14938940) has the molecular formula C17H20F5NO5 and a molecular weight of 413.34 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate
PubChem CID14938940
Molecular FormulaC17H20F5NO5
Molecular Weight413.34 g/mol
Exact Mass413.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate
SMILESCCOC(CNC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC
InChIInChI=1S/C17H20F5NO5/c1-3-26-11(27-4-2)8-23-9(24)6-5-7-10(25)28-17-15(21)13(19)12(18)14(20)16(17)22/h11H,3-8H2,1-2H3,(H,23,24)
InChIKeyFMIWJOOVLZDJEK-UHFFFAOYSA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2,2-diethoxyethyl)pentanediamide
CID 141334867
N-(2,2-diethoxyethyl)butanamide
CID 79548415
N-(2,2-diethoxyethyl)hexanamide
CID 79547284
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
CID 14938942
5-amino-N-(2,2-diethoxyethyl)pentanamide
CID 79547358
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
N-(2,2-diethoxyethyl)-3-(ethylamino)propanamide
CID 79547706
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
2-chloro-N-(2,2-diethoxyethyl)acetamide
CID 12663166
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate
CID 154995313

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate (CID 14938940) is (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate is CCOC(CNC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate?
The InChIKey is FMIWJOOVLZDJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO5/c1-3-26-11(27-4-2)8-23-9(24)6-5-7-10(25)28-17-15(21)13(19)12(18)14(20)16(17)22/h11H,3-8H2,1-2H3,(H,23,24).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate has a molecular weight of 413.34 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate is sourced from PubChem (CID 14938940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).