ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate

C20H20N2O6 — CID 7631754

IUPACethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H20N2O6/c1-3-5-15-12-17(22(25)26)10-11-18(15)28-13-19(23)21-16-8-6-14(7-9-16)20(24)27-4-2/h3,6-12H,1,4-5,13H2,2H3,(H,21,23)
InChIKeyQHUNQYSMKYTKMS-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.52
Rot. Bonds9

About ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate (PubChem CID 7631754) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
PubChem CID7631754
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H20N2O6/c1-3-5-15-12-17(22(25)26)10-11-18(15)28-13-19(23)21-16-8-6-14(7-9-16)20(24)27-4-2/h3,6-12H,1,4-5,13H2,2H3,(H,21,23)
InChIKeyQHUNQYSMKYTKMS-UHFFFAOYSA-N
XLogP3.52
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(4-acetylphenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578425
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
N,N-dimethyl-2-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]acetamide
CID 8959522
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-(2-chlorophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7577886
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
N-(4-methoxy-2-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578589
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 19237223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate (CID 7631754) is ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate is C=CCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The InChIKey is QHUNQYSMKYTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-3-5-15-12-17(22(25)26)10-11-18(15)28-13-19(23)21-16-8-6-14(7-9-16)20(24)27-4-2/h3,6-12H,1,4-5,13H2,2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate has a molecular weight of 384.39 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7631754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).