2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid

C13H14FNO6 — CID 67354263

IUPAC2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO6/c1-3-13(4-2,11(16)17)12(18)21-8-5-6-10(15(19)20)9(14)7-8/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyQADMJKFDHQKUDX-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.53
Rot. Bonds6

About 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid

2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid (PubChem CID 67354263) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
PubChem CID67354263
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO6/c1-3-13(4-2,11(16)17)12(18)21-8-5-6-10(15(19)20)9(14)7-8/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyQADMJKFDHQKUDX-UHFFFAOYSA-N
XLogP2.53
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
2-(3-fluoro-4-nitrophenoxy)-N-(3-methylbutyl)propanamide
CID 79827324
methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate
CID 63920916

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid?
The IUPAC name of 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid (CID 67354263) is 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid is CCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid?
The InChIKey is QADMJKFDHQKUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-3-13(4-2,11(16)17)12(18)21-8-5-6-10(15(19)20)9(14)7-8/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid?
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid is sourced from PubChem (CID 67354263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).