2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide

C12H13NO3 — CID 54059819

IUPAC2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
SMILESCNC(=O)C(=Cc1ccc(O)cc1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-8(14)11(12(16)13-2)7-9-3-5-10(15)6-4-9/h3-7,15H,1-2H3,(H,13,16)
InChIKeyLYWHOLJOXRDZTE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.11
Rot. Bonds3

About 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide

2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide (PubChem CID 54059819) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
PubChem CID54059819
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
SMILESCNC(=O)C(=Cc1ccc(O)cc1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-8(14)11(12(16)13-2)7-9-3-5-10(15)6-4-9/h3-7,15H,1-2H3,(H,13,16)
InChIKeyLYWHOLJOXRDZTE-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N,2-dimethylprop-2-enamide
CID 118606325
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-methyloxamide
CID 135821314
(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
CID 11244167
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid
CID 175548515
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 15965811
acetic acid;4-hydroxybenzaldehyde
CID 86610069
[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enyl] acetate
CID 14320460
4-[(E)-3-(methylamino)but-1-enyl]phenol
CID 103092127
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide?
The IUPAC name of 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide (CID 54059819) is 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide?
The canonical SMILES for 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide is CNC(=O)C(=Cc1ccc(O)cc1)C(C)=O.
What is the InChIKey of 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide?
The InChIKey is LYWHOLJOXRDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)11(12(16)13-2)7-9-3-5-10(15)6-4-9/h3-7,15H,1-2H3,(H,13,16).
What are the key properties of 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide?
2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide has a molecular weight of 219.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 54059819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).