[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

C16H11Cl3N2O5 — CID 2387589

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl3N2O5/c17-10-2-1-9(13(19)6-10)5-16(23)26-8-15(22)20-11-3-4-12(18)14(7-11)21(24)25/h1-4,6-7H,5,8H2,(H,20,22)
InChIKeyVVNQNQDNYGHWHQ-UHFFFAOYSA-N
MW417.63 g/mol
LogP4.28
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 2387589) has the molecular formula C16H11Cl3N2O5 and a molecular weight of 417.63 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
PubChem CID2387589
Molecular FormulaC16H11Cl3N2O5
Molecular Weight417.63 g/mol
Exact Mass415.97
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl3N2O5/c17-10-2-1-9(13(19)6-10)5-16(23)26-8-15(22)20-11-3-4-12(18)14(7-11)21(24)25/h1-4,6-7H,5,8H2,(H,20,22)
InChIKeyVVNQNQDNYGHWHQ-UHFFFAOYSA-N
XLogP4.28
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
N-(4-chloro-3-nitrophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 7707047
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
2-(2,4-dichlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2500769

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (CID 2387589) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate is O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The InChIKey is VVNQNQDNYGHWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O5/c17-10-2-1-9(13(19)6-10)5-16(23)26-8-15(22)20-11-3-4-12(18)14(7-11)21(24)25/h1-4,6-7H,5,8H2,(H,20,22).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 417.63 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 2387589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).