4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid

C13H13NO4 — CID 102132384

IUPAC4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H13NO4/c1-8(13(17)18)6-12(16)14-11-5-3-4-10(7-11)9(2)15/h3-5,7H,1,6H2,2H3,(H,14,16)(H,17,18)
InChIKeyDDYQFPZDLMBUNQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.86
Rot. Bonds5

About 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid

4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 102132384) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID102132384
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H13NO4/c1-8(13(17)18)6-12(16)14-11-5-3-4-10(7-11)9(2)15/h3-5,7H,1,6H2,2H3,(H,14,16)(H,17,18)
InChIKeyDDYQFPZDLMBUNQ-UHFFFAOYSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)propanamide
CID 903063
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
4-(3-acetylanilino)-4-oxobutanoate
CID 3285979
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
N-(3-acetylphenyl)-2-(4-phenylphenyl)acetamide
CID 972684
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
1-[3-(2-methylprop-2-enylamino)phenyl]ethanone
CID 82096283
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077
N-(3-acetylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908291
N-(3-acetylphenyl)-N'-(2-bromophenyl)propanediamide
CID 108956143
N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid (CID 102132384) is 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is DDYQFPZDLMBUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(13(17)18)6-12(16)14-11-5-3-4-10(7-11)9(2)15/h3-5,7H,1,6H2,2H3,(H,14,16)(H,17,18).
What are the key properties of 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid?
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 102132384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).