acetic acid;3-oxo-N-phenylbutanamide

C12H15NO4 — CID 160598921

IUPACacetic acid;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.CC(=O)O
InChIInChI=1S/C10H11NO2.C2H4O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2(3)4/h2-6H,7H2,1H3,(H,11,13);1H3,(H,3,4)
InChIKeyRDZYLLUTEBROSG-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.70
Rot. Bonds3

About acetic acid;3-oxo-N-phenylbutanamide

acetic acid;3-oxo-N-phenylbutanamide (PubChem CID 160598921) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is acetic acid;3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Nameacetic acid;3-oxo-N-phenylbutanamide
PubChem CID160598921
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Nameacetic acid;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.CC(=O)O
InChIInChI=1S/C10H11NO2.C2H4O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2(3)4/h2-6H,7H2,1H3,(H,11,13);1H3,(H,3,4)
InChIKeyRDZYLLUTEBROSG-UHFFFAOYSA-N
XLogP1.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.70
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

3-oxo-N-phenylbutanamide
CID 161275903
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide
CID 174808780
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564
N'-hydroxy-N-phenylpropanediamide
CID 20721653
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
CID 139947577
3-anilino-N-phenyl-3-sulfanylidenepropanamide
CID 2771545
ethane;methane;N-phenylpropanamide
CID 159778408
cobalt;N-phenylacetamide
CID 158689050
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
4-hydroxy-3-oxo-N-phenylpentanamide
CID 163189970

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-oxo-N-phenylbutanamide?
The IUPAC name of acetic acid;3-oxo-N-phenylbutanamide (CID 160598921) is acetic acid;3-oxo-N-phenylbutanamide.
What is the SMILES notation for acetic acid;3-oxo-N-phenylbutanamide?
The canonical SMILES for acetic acid;3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.CC(=O)O.
What is the InChIKey of acetic acid;3-oxo-N-phenylbutanamide?
The InChIKey is RDZYLLUTEBROSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C2H4O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2(3)4/h2-6H,7H2,1H3,(H,11,13);1H3,(H,3,4).
What are the key properties of acetic acid;3-oxo-N-phenylbutanamide?
acetic acid;3-oxo-N-phenylbutanamide has a molecular weight of 237.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-oxo-N-phenylbutanamide is sourced from PubChem (CID 160598921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).