3-oxo-N-phenylbutanamide

C40H44N4O8 — CID 161275903

IUPAC3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/4C10H11NO2/c4*1-8(12)7-10(13)11-9-5-3-2-4-6-9/h4*2-6H,7H2,1H3,(H,11,13)
InChIKeyVEKYLOLOERRAEX-UHFFFAOYSA-N
MW708.81 g/mol
LogP6.42
Rot. Bonds12

About 3-oxo-N-phenylbutanamide

3-oxo-N-phenylbutanamide (PubChem CID 161275903) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is 3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name3-oxo-N-phenylbutanamide
PubChem CID161275903
Molecular FormulaC40H44N4O8
Molecular Weight708.81 g/mol
Exact Mass708.32
IUPAC Name3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/4C10H11NO2/c4*1-8(12)7-10(13)11-9-5-3-2-4-6-9/h4*2-6H,7H2,1H3,(H,11,13)
InChIKeyVEKYLOLOERRAEX-UHFFFAOYSA-N
XLogP6.42
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
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 3-oxo-N-phenylbutanamide?
The IUPAC name of 3-oxo-N-phenylbutanamide (CID 161275903) is 3-oxo-N-phenylbutanamide.
What is the SMILES notation for 3-oxo-N-phenylbutanamide?
The canonical SMILES for 3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.CC(=O)CC(=O)Nc1ccccc1.
What is the InChIKey of 3-oxo-N-phenylbutanamide?
The InChIKey is VEKYLOLOERRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H11NO2/c4*1-8(12)7-10(13)11-9-5-3-2-4-6-9/h4*2-6H,7H2,1H3,(H,11,13).
What are the key properties of 3-oxo-N-phenylbutanamide?
3-oxo-N-phenylbutanamide has a molecular weight of 708.81 g/mol, XLogP of 6.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-phenylbutanamide is sourced from PubChem (CID 161275903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).