3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one

C17H17ClO2 — CID 139254930

IUPAC3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one
SMILESCC(=O)C(Cc1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-12(19)16(11-13-5-3-2-4-6-13)17(20)14-7-9-15(18)10-8-14/h2-10,16-17,20H,11H2,1H3
InChIKeyOIQHOTRKEYPACS-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.82
Rot. Bonds5

About 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one

3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one (PubChem CID 139254930) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one
PubChem CID139254930
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one
SMILESCC(=O)C(Cc1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-12(19)16(11-13-5-3-2-4-6-13)17(20)14-7-9-15(18)10-8-14/h2-10,16-17,20H,11H2,1H3
InChIKeyOIQHOTRKEYPACS-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173
(4-Chlorophenyl)(cyclohexyl)methanol
CID 3064998
3-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 11390037
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one (CID 139254930) is 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one is CC(=O)C(Cc1ccccc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one?
The InChIKey is OIQHOTRKEYPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12(19)16(11-13-5-3-2-4-6-13)17(20)14-7-9-15(18)10-8-14/h2-10,16-17,20H,11H2,1H3.
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one?
3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one has a molecular weight of 288.77 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 139254930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).