1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide

C23H29NO4 — CID 174808780

IUPAC1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide
SMILESCC.CC(=O)CC(=O)Nc1ccccc1.CCC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O2.C10H11NO2.C2H6/c1-3-11(13)10-6-4-9(5-7-10)8(2)12;1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2/h4-7H,3H2,1-2H3;2-6H,7H2,1H3,(H,11,13);1-2H3
InChIKeyZNKIQWSMHHXLMJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.11
Rot. Bonds6

About 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide

1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide (PubChem CID 174808780) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide
PubChem CID174808780
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide
SMILESCC.CC(=O)CC(=O)Nc1ccccc1.CCC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O2.C10H11NO2.C2H6/c1-3-11(13)10-6-4-9(5-7-10)8(2)12;1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2/h4-7H,3H2,1-2H3;2-6H,7H2,1H3,(H,11,13);1-2H3
InChIKeyZNKIQWSMHHXLMJ-UHFFFAOYSA-N
XLogP5.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
ethane;methane;N-phenylpropanamide
CID 159778408
(4-propanoylphenyl)carbamic acid
CID 122623771
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
N-(3-acetylphenyl)propanamide
CID 903063
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
1-phenyl(111C)propan-1-one
CID 11159350
N-(4-acetylphenyl)-N'-(2-ethylphenyl)propanediamide
CID 108953959
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide?
The IUPAC name of 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide (CID 174808780) is 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide.
What is the SMILES notation for 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide?
The canonical SMILES for 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide is CC.CC(=O)CC(=O)Nc1ccccc1.CCC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide?
The InChIKey is ZNKIQWSMHHXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H11NO2.C2H6/c1-3-11(13)10-6-4-9(5-7-10)8(2)12;1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-2/h4-7H,3H2,1-2H3;2-6H,7H2,1H3,(H,11,13);1-2H3.
What are the key properties of 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide?
1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide has a molecular weight of 383.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide is sourced from PubChem (CID 174808780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).