ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate

C13H14FNO6 — CID 103484937

IUPACethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO6/c1-2-20-13(17)6-3-9(16)8-21-10-4-5-12(15(18)19)11(14)7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyAULOOPPAHAEJJC-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.03
Rot. Bonds8

About ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate

ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate (PubChem CID 103484937) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
PubChem CID103484937
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO6/c1-2-20-13(17)6-3-9(16)8-21-10-4-5-12(15(18)19)11(14)7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyAULOOPPAHAEJJC-UHFFFAOYSA-N
XLogP2.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-fluoro-4-methylphenoxy)-4-oxopentanoate
CID 107169765
ethyl 5-(4-acetyl-3-fluorophenoxy)-4-oxopentanoate
CID 103520063
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
ethyl 4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 103484935

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate?
The IUPAC name of ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate (CID 103484937) is ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate is CCOC(=O)CCC(=O)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate?
The InChIKey is AULOOPPAHAEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-2-20-13(17)6-3-9(16)8-21-10-4-5-12(15(18)19)11(14)7-10/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate?
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate has a molecular weight of 299.25 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate is sourced from PubChem (CID 103484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).