(4-ethoxyanilino) 3-oxobutanoate

C12H15NO4 — CID 88788821

IUPAC(4-ethoxyanilino) 3-oxobutanoate
SMILESCCOc1ccc(NOC(=O)CC(C)=O)cc1
InChIInChI=1S/C12H15NO4/c1-3-16-11-6-4-10(5-7-11)13-17-12(15)8-9(2)14/h4-7,13H,3,8H2,1-2H3
InChIKeyGXWKWZBREUBTDZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.93
Rot. Bonds6

About (4-ethoxyanilino) 3-oxobutanoate

(4-ethoxyanilino) 3-oxobutanoate (PubChem CID 88788821) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (4-ethoxyanilino) 3-oxobutanoate.

Molecular Properties

Compound Name(4-ethoxyanilino) 3-oxobutanoate
PubChem CID88788821
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(4-ethoxyanilino) 3-oxobutanoate
SMILESCCOc1ccc(NOC(=O)CC(C)=O)cc1
InChIInChI=1S/C12H15NO4/c1-3-16-11-6-4-10(5-7-11)13-17-12(15)8-9(2)14/h4-7,13H,3,8H2,1-2H3
InChIKeyGXWKWZBREUBTDZ-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyanilino) acetate
CID 71333792
(4-acetamidoanilino) 3-oxobutanoate
CID 88789008
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
ethyl 2-[2-(4-ethoxyphenyl)hydrazinyl]-2-oxoacetate
CID 619853
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
N-[4-[2-(4-ethoxyphenoxy)acetyl]phenyl]acetamide
CID 2560779
2-(4-acetamidoanilino)-N-(4-ethoxyphenyl)acetamide
CID 54808313
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyanilino) 3-oxobutanoate?
The IUPAC name of (4-ethoxyanilino) 3-oxobutanoate (CID 88788821) is (4-ethoxyanilino) 3-oxobutanoate.
What is the SMILES notation for (4-ethoxyanilino) 3-oxobutanoate?
The canonical SMILES for (4-ethoxyanilino) 3-oxobutanoate is CCOc1ccc(NOC(=O)CC(C)=O)cc1.
What is the InChIKey of (4-ethoxyanilino) 3-oxobutanoate?
The InChIKey is GXWKWZBREUBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11-6-4-10(5-7-11)13-17-12(15)8-9(2)14/h4-7,13H,3,8H2,1-2H3.
What are the key properties of (4-ethoxyanilino) 3-oxobutanoate?
(4-ethoxyanilino) 3-oxobutanoate has a molecular weight of 237.25 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyanilino) 3-oxobutanoate is sourced from PubChem (CID 88788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).