4-chloro-3-hydroxy-1-phenylpentan-1-one

C11H13ClO2 — CID 15327489

IUPAC4-chloro-3-hydroxy-1-phenylpentan-1-one
SMILESCC(Cl)C(O)CC(=O)c1ccccc1
InChIInChI=1S/C11H13ClO2/c1-8(12)10(13)7-11(14)9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3
InChIKeyUSGCATAQXSMTOE-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.25
Rot. Bonds4

About 4-chloro-3-hydroxy-1-phenylpentan-1-one

4-chloro-3-hydroxy-1-phenylpentan-1-one (PubChem CID 15327489) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-chloro-3-hydroxy-1-phenylpentan-1-one.

Molecular Properties

Compound Name4-chloro-3-hydroxy-1-phenylpentan-1-one
PubChem CID15327489
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-chloro-3-hydroxy-1-phenylpentan-1-one
SMILESCC(Cl)C(O)CC(=O)c1ccccc1
InChIInChI=1S/C11H13ClO2/c1-8(12)10(13)7-11(14)9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3
InChIKeyUSGCATAQXSMTOE-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
4-chloro-1-phenylpentan-1-one
CID 14472970
3-chloro-1-phenylheptan-1-one
CID 11775823
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxy-1-phenylpentan-1-one?
The IUPAC name of 4-chloro-3-hydroxy-1-phenylpentan-1-one (CID 15327489) is 4-chloro-3-hydroxy-1-phenylpentan-1-one.
What is the SMILES notation for 4-chloro-3-hydroxy-1-phenylpentan-1-one?
The canonical SMILES for 4-chloro-3-hydroxy-1-phenylpentan-1-one is CC(Cl)C(O)CC(=O)c1ccccc1.
What is the InChIKey of 4-chloro-3-hydroxy-1-phenylpentan-1-one?
The InChIKey is USGCATAQXSMTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(12)10(13)7-11(14)9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3.
What are the key properties of 4-chloro-3-hydroxy-1-phenylpentan-1-one?
4-chloro-3-hydroxy-1-phenylpentan-1-one has a molecular weight of 212.68 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hydroxy-1-phenylpentan-1-one is sourced from PubChem (CID 15327489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).