4-hydroxy-2-methyl-1,2-diphenylbutan-1-one

C17H18O2 — CID 172768651

IUPAC4-hydroxy-2-methyl-1,2-diphenylbutan-1-one
SMILESCC(CCO)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,18H,12-13H2,1H3
InChIKeyMQQXTVQQNXZQGE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.21
Rot. Bonds5

About 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one

4-hydroxy-2-methyl-1,2-diphenylbutan-1-one (PubChem CID 172768651) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,2-diphenylbutan-1-one
PubChem CID172768651
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name4-hydroxy-2-methyl-1,2-diphenylbutan-1-one
SMILESCC(CCO)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,18H,12-13H2,1H3
InChIKeyMQQXTVQQNXZQGE-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
CID 139043134
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
CID 175459425
(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one?
The IUPAC name of 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one (CID 172768651) is 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one is CC(CCO)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one?
The InChIKey is MQQXTVQQNXZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,18H,12-13H2,1H3.
What are the key properties of 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one?
4-hydroxy-2-methyl-1,2-diphenylbutan-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,2-diphenylbutan-1-one is sourced from PubChem (CID 172768651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).