2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate

C17H17FN2O5 — CID 7261702

IUPAC2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O5/c1-19(2)15-8-3-12(11-16(15)20(22)23)17(21)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3
InChIKeyOJDUYWGLDYWUKQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate

2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261702) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261702
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O5/c1-19(2)15-8-3-12(11-16(15)20(22)23)17(21)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3
InChIKeyOJDUYWGLDYWUKQ-UHFFFAOYSA-N
XLogP3.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
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-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261704
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate (CID 7261702) is 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCCOc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is OJDUYWGLDYWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-19(2)15-8-3-12(11-16(15)20(22)23)17(21)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 348.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).