[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate

C15H12Cl2N2O3 — CID 7781295

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2N2O3/c16-10-3-6-13(12(17)7-10)19-14(20)8-22-15(21)9-1-4-11(18)5-2-9/h1-7H,8,18H2,(H,19,20)
InChIKeyLYBUHTIZUXKPEW-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.37
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781295) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID7781295
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2N2O3/c16-10-3-6-13(12(17)7-10)19-14(20)8-22-15(21)9-1-4-11(18)5-2-9/h1-7H,8,18H2,(H,19,20)
InChIKeyLYBUHTIZUXKPEW-UHFFFAOYSA-N
XLogP3.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903793
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate (CID 7781295) is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is LYBUHTIZUXKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c16-10-3-6-13(12(17)7-10)19-14(20)8-22-15(21)9-1-4-11(18)5-2-9/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 339.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 7781295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).