[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C17H15ClN2O7 — CID 2626869

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O7/c1-25-14-7-6-11(18)8-12(14)19-16(21)9-27-17(22)10-26-15-5-3-2-4-13(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyCPDQZHCRUJTBCQ-UHFFFAOYSA-N
MW394.77 g/mol
LogP2.82
Rot. Bonds8

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 2626869) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID2626869
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O7/c1-25-14-7-6-11(18)8-12(14)19-16(21)9-27-17(22)10-26-15-5-3-2-4-13(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyCPDQZHCRUJTBCQ-UHFFFAOYSA-N
XLogP2.82
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854137
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871005
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 2626869) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is COc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is CPDQZHCRUJTBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c1-25-14-7-6-11(18)8-12(14)19-16(21)9-27-17(22)10-26-15-5-3-2-4-13(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 394.77 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 2626869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).