[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C16H12Cl2N2O6 — CID 7770418

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O6/c17-13-6-1-10(7-14(13)18)19-15(21)8-26-16(22)9-25-12-4-2-11(3-5-12)20(23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyPEANOCWZYJKKPW-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.46
Rot. Bonds7

About [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770418) has the molecular formula C16H12Cl2N2O6 and a molecular weight of 399.19 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770418
Molecular FormulaC16H12Cl2N2O6
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O6/c17-13-6-1-10(7-14(13)18)19-15(21)8-26-16(22)9-25-12-4-2-11(3-5-12)20(23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyPEANOCWZYJKKPW-UHFFFAOYSA-N
XLogP3.46
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.46
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

[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
2-(4-acetamidophenoxy)-N-(3,4-dichlorophenyl)acetamide
CID 1296256
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
2-(3-chloro-4-fluorophenoxy)-N-(4-nitrophenyl)acetamide
CID 8579924

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 7770418) is [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is O=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is PEANOCWZYJKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O6/c17-13-6-1-10(7-14(13)18)19-15(21)8-26-16(22)9-25-12-4-2-11(3-5-12)20(23)24/h1-7H,8-9H2,(H,19,21).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 399.19 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).