3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one

C17H17BrO2 — CID 3059018

IUPAC3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3
InChIKeyPJCZDDPOISFUER-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.39
Rot. Bonds4

About 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one

3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 3059018) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID3059018
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3
InChIKeyPJCZDDPOISFUER-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
CID 164681125
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
bromobenzene;2-methylpropanoic acid
CID 161414632
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one (CID 3059018) is 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one is CC(C)(C(=O)c1ccccc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is PJCZDDPOISFUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 333.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 3059018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).