3-benzyl-3-hydroxy-4-phenylbutan-2-one

C17H18O2 — CID 90678203

IUPAC3-benzyl-3-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O2/c1-14(18)17(19,12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3
InChIKeySQMHGSIWNHEKQW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds5

About 3-benzyl-3-hydroxy-4-phenylbutan-2-one

3-benzyl-3-hydroxy-4-phenylbutan-2-one (PubChem CID 90678203) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-4-phenylbutan-2-one
PubChem CID90678203
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-benzyl-3-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O2/c1-14(18)17(19,12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3
InChIKeySQMHGSIWNHEKQW-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Hydroxycyclohexyl phenyl ketone
CID 70355
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione
CID 11056
3-Hydroxy-4-phenylbutan-2-one
CID 6428929
Benzenepropanoic acid, alpha-(phenylmethyl)-
CID 64800
Xenbucin
CID 13737
Mls002638215
CID 223673
2,3-Diphenyl-2-cyclopropene-1-carboxylic acid
CID 347383
2,2-Diphenylbutyric acid
CID 77902
Benzeneacetic acid, alpha-phenyl-alpha-propyl-
CID 96732
Dihydroyashabushiketol
CID 10265808
Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
CID 22019754

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-4-phenylbutan-2-one?
The IUPAC name of 3-benzyl-3-hydroxy-4-phenylbutan-2-one (CID 90678203) is 3-benzyl-3-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for 3-benzyl-3-hydroxy-4-phenylbutan-2-one is CC(=O)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-4-phenylbutan-2-one?
The InChIKey is SQMHGSIWNHEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-14(18)17(19,12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3.
What are the key properties of 3-benzyl-3-hydroxy-4-phenylbutan-2-one?
3-benzyl-3-hydroxy-4-phenylbutan-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 90678203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).