3-(3-ethoxyanilino)-3-oxopropanoic acid

C11H13NO4 — CID 62231404

IUPAC3-(3-ethoxyanilino)-3-oxopropanoic acid
SMILESCCOc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-2-16-9-5-3-4-8(6-9)12-10(13)7-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBLQUHYPWJLGHCZ-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.50
Rot. Bonds5

About 3-(3-ethoxyanilino)-3-oxopropanoic acid

3-(3-ethoxyanilino)-3-oxopropanoic acid (PubChem CID 62231404) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-3-oxopropanoic acid
PubChem CID62231404
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(3-ethoxyanilino)-3-oxopropanoic acid
SMILESCCOc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-2-16-9-5-3-4-8(6-9)12-10(13)7-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBLQUHYPWJLGHCZ-UHFFFAOYSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
2-anilino-N-(3-ethoxyphenyl)acetamide
CID 54810362
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
2-(3-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 112977809
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
2-(2-ethoxyanilino)-N-(3-ethoxyphenyl)acetamide
CID 54817200
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
(E)-N-(3-ethoxyphenyl)-2-methylbut-2-enamide
CID 134119682
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-ethoxyanilino)-3-oxopropanoic acid (CID 62231404) is 3-(3-ethoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-ethoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-ethoxyanilino)-3-oxopropanoic acid is CCOc1cccc(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-3-oxopropanoic acid?
The InChIKey is BLQUHYPWJLGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-16-9-5-3-4-8(6-9)12-10(13)7-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(3-ethoxyanilino)-3-oxopropanoic acid?
3-(3-ethoxyanilino)-3-oxopropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62231404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).