4-oxo-4-phenylbutanoyl chloride

C10H9ClO2 — CID 10932389

IUPAC4-oxo-4-phenylbutanoyl chloride
SMILESO=C(Cl)CCC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO2/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHPONNXGWYNYIIU-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.41
Rot. Bonds4

About 4-oxo-4-phenylbutanoyl chloride

4-oxo-4-phenylbutanoyl chloride (PubChem CID 10932389) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 4-oxo-4-phenylbutanoyl chloride.

Molecular Properties

Compound Name4-oxo-4-phenylbutanoyl chloride
PubChem CID10932389
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name4-oxo-4-phenylbutanoyl chloride
SMILESO=C(Cl)CCC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO2/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHPONNXGWYNYIIU-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylbutanethioyl chloride
CID 20539697
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylbutan-1-one
CID 10315
(4-oxo-4-phenylbutanoyl)azanide;bis(yttrium);dihydrate
CID 176803320
1,8-diphenyloctane-1,4,8-trione
CID 140639847
CID 173152165
CID 173152165
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylbutanoyl chloride?
The IUPAC name of 4-oxo-4-phenylbutanoyl chloride (CID 10932389) is 4-oxo-4-phenylbutanoyl chloride.
What is the SMILES notation for 4-oxo-4-phenylbutanoyl chloride?
The canonical SMILES for 4-oxo-4-phenylbutanoyl chloride is O=C(Cl)CCC(=O)c1ccccc1.
What is the InChIKey of 4-oxo-4-phenylbutanoyl chloride?
The InChIKey is HPONNXGWYNYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-oxo-4-phenylbutanoyl chloride?
4-oxo-4-phenylbutanoyl chloride has a molecular weight of 196.63 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylbutanoyl chloride is sourced from PubChem (CID 10932389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).