[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate

C23H20Cl2N2O4 — CID 16568840

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(Cl)cc(Cl)c1N)c1ccccc1
InChIInChI=1S/C23H20Cl2N2O4/c1-2-30-19-11-7-6-10-18(19)27-22(28)21(14-8-4-3-5-9-14)31-23(29)16-12-15(24)13-17(25)20(16)26/h3-13,21H,2,26H2,1H3,(H,27,28)
InChIKeyOCTQFKAIDHPONK-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.51
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 16568840) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID16568840
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(Cl)cc(Cl)c1N)c1ccccc1
InChIInChI=1S/C23H20Cl2N2O4/c1-2-30-19-11-7-6-10-18(19)27-22(28)21(14-8-4-3-5-9-14)31-23(29)16-12-15(24)13-17(25)20(16)26/h3-13,21H,2,26H2,1H3,(H,27,28)
InChIKeyOCTQFKAIDHPONK-UHFFFAOYSA-N
XLogP5.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
CID 46797013
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692589
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911995
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644172

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate (CID 16568840) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1cc(Cl)cc(Cl)c1N)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is OCTQFKAIDHPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-2-30-19-11-7-6-10-18(19)27-22(28)21(14-8-4-3-5-9-14)31-23(29)16-12-15(24)13-17(25)20(16)26/h3-13,21H,2,26H2,1H3,(H,27,28).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 459.33 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 16568840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).