2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid

C11H13FN2O6 — CID 79457753

IUPAC2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
SMILESCOc1cc(NCCOCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O6/c1-19-10-5-8(9(14(17)18)4-7(10)12)13-2-3-20-6-11(15)16/h4-5,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyMHOUNBZHMZLNHD-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.26
Rot. Bonds8

About 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid

2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid (PubChem CID 79457753) has the molecular formula C11H13FN2O6 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
PubChem CID79457753
Molecular FormulaC11H13FN2O6
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
SMILESCOc1cc(NCCOCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O6/c1-19-10-5-8(9(14(17)18)4-7(10)12)13-2-3-20-6-11(15)16/h4-5,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyMHOUNBZHMZLNHD-UHFFFAOYSA-N
XLogP1.26
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
CID 71920334

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid (CID 79457753) is 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid is COc1cc(NCCOCC(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid?
The InChIKey is MHOUNBZHMZLNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6/c1-19-10-5-8(9(14(17)18)4-7(10)12)13-2-3-20-6-11(15)16/h4-5,13H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid?
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid has a molecular weight of 288.23 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid is sourced from PubChem (CID 79457753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).