4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid

C12H13F2NO6 — CID 63599027

IUPAC4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
SMILESCCOC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO6/c1-2-20-10(12(16)17)3-4-21-11-6-7(13)9(15(18)19)5-8(11)14/h5-6,10H,2-4H2,1H3,(H,16,17)
InChIKeyXLSLRZRVYBQIPP-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.13
Rot. Bonds8

About 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid

4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid (PubChem CID 63599027) has the molecular formula C12H13F2NO6 and a molecular weight of 305.23 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
PubChem CID63599027
Molecular FormulaC12H13F2NO6
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
SMILESCCOC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO6/c1-2-20-10(12(16)17)3-4-21-11-6-7(13)9(15(18)19)5-8(11)14/h5-6,10H,2-4H2,1H3,(H,16,17)
InChIKeyXLSLRZRVYBQIPP-UHFFFAOYSA-N
XLogP2.13
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-ethoxy-4-(2-nitrophenoxy)butanoic acid
CID 63073978
4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
CID 63074142
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid?
The IUPAC name of 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid (CID 63599027) is 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid.
What is the SMILES notation for 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid?
The canonical SMILES for 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid is CCOC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid?
The InChIKey is XLSLRZRVYBQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO6/c1-2-20-10(12(16)17)3-4-21-11-6-7(13)9(15(18)19)5-8(11)14/h5-6,10H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid?
4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid has a molecular weight of 305.23 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid is sourced from PubChem (CID 63599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).