ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate

C17H15ClN2O6 — CID 46401688

IUPACethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-2-25-16(21)10-26-13-5-3-4-12(9-13)19-17(22)14-7-6-11(18)8-15(14)20(23)24/h3-9H,2,10H2,1H3,(H,19,22)
InChIKeyFVQYAIKWFQFEML-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate

ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate (PubChem CID 46401688) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
PubChem CID46401688
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Nameethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-2-25-16(21)10-26-13-5-3-4-12(9-13)19-17(22)14-7-6-11(18)8-15(14)20(23)24/h3-9H,2,10H2,1H3,(H,19,22)
InChIKeyFVQYAIKWFQFEML-UHFFFAOYSA-N
XLogP3.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.44
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

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CID 38327882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate (CID 46401688) is ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate?
The InChIKey is FVQYAIKWFQFEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-2-25-16(21)10-26-13-5-3-4-12(9-13)19-17(22)14-7-6-11(18)8-15(14)20(23)24/h3-9H,2,10H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate?
ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate has a molecular weight of 378.77 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate is sourced from PubChem (CID 46401688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).