ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate

C17H16N2O6 — CID 7865514

IUPACethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-8-13(9-7-12)18-16(20)11-25-15-5-3-4-14(10-15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyAQANZNUANSTLOG-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.79
Rot. Bonds7

About ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 7865514) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
PubChem CID7865514
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Nameethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-8-13(9-7-12)18-16(20)11-25-15-5-3-4-14(10-15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyAQANZNUANSTLOG-UHFFFAOYSA-N
XLogP2.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 26636676
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734
ethyl 4-[[2-(3-formylphenoxy)acetyl]amino]benzoate
CID 66489078
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 7631754
ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7865151
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
4-[[2-(3-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361484
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate (CID 7865514) is ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is AQANZNUANSTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-8-13(9-7-12)18-16(20)11-25-15-5-3-4-14(10-15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7865514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).