2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid

C19H19NO5 — CID 11824034

IUPAC2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid
SMILESCCOC(=O)C(=O)N(c1ccccc1CC)c1ccccc1C(=O)O
InChIInChI=1S/C19H19NO5/c1-3-13-9-5-7-11-15(13)20(17(21)19(24)25-4-2)16-12-8-6-10-14(16)18(22)23/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyMGFVSRYWHXWRBQ-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.17
Rot. Bonds5

About 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid

2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid (PubChem CID 11824034) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid.

Molecular Properties

Compound Name2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid
PubChem CID11824034
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid
SMILESCCOC(=O)C(=O)N(c1ccccc1CC)c1ccccc1C(=O)O
InChIInChI=1S/C19H19NO5/c1-3-13-9-5-7-11-15(13)20(17(21)19(24)25-4-2)16-12-8-6-10-14(16)18(22)23/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyMGFVSRYWHXWRBQ-UHFFFAOYSA-N
XLogP3.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid?
The IUPAC name of 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid (CID 11824034) is 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid.
What is the SMILES notation for 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid?
The canonical SMILES for 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid is CCOC(=O)C(=O)N(c1ccccc1CC)c1ccccc1C(=O)O.
What is the InChIKey of 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid?
The InChIKey is MGFVSRYWHXWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-13-9-5-7-11-15(13)20(17(21)19(24)25-4-2)16-12-8-6-10-14(16)18(22)23/h5-12H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid?
2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid is sourced from PubChem (CID 11824034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).