2-(5-bromo-2-methylphenyl)propan-2-ol

C40H52Br4O4 — CID 139079914

IUPAC2-(5-bromo-2-methylphenyl)propan-2-ol
SMILESCc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O
InChIInChI=1S/4C10H13BrO/c4*1-7-4-5-8(11)6-9(7)10(2,3)12/h4*4-6,12H,1-3H3
InChIKeyWMYZRYLXWIFQJA-UHFFFAOYSA-N
MW916.47 g/mol
LogP11.94
Rot. Bonds4

About 2-(5-bromo-2-methylphenyl)propan-2-ol

2-(5-bromo-2-methylphenyl)propan-2-ol (PubChem CID 139079914) has the molecular formula C40H52Br4O4 and a molecular weight of 916.47 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)propan-2-ol
PubChem CID139079914
Molecular FormulaC40H52Br4O4
Molecular Weight916.47 g/mol
Exact Mass912.06
IUPAC Name2-(5-bromo-2-methylphenyl)propan-2-ol
SMILESCc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O
InChIInChI=1S/4C10H13BrO/c4*1-7-4-5-8(11)6-9(7)10(2,3)12/h4*4-6,12H,1-3H3
InChIKeyWMYZRYLXWIFQJA-UHFFFAOYSA-N
XLogP11.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.47
LogP ≤ 511.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
Tris(4-bromophenyl)methanol
CID 12580271
1-(4-Bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol
CID 134884665
(4-Bromophenyl)(diphenyl)methanol
CID 277379
1-(4-Bromophenyl)-1,2,2-triphenylethanol
CID 70944611
1,4-Bis(4-bromophenyl)cyclohexa-2,5-diene-1,4-diol
CID 142351856
1-(4-Bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol
CID 91441003
[5-Bromo-2-[2-(4-fluorophenyl)phenyl]phenyl]-diphenylmethanol
CID 138723714
4-Bromo-2-[(4-ethylphenyl)methyl]-1-(trifluoromethyl)benzene;[5-bromo-2-(trifluoromethyl)phenyl]-(4-ethylphenyl)methanol
CID 160871203
1,2-Bis(4-bromophenyl)-1,2-diphenylethane-1,2-diol
CID 231537
1-(4-Bromophenyl)-1,2,2-triphenylethane-1,2-diol
CID 4416642
[3,8-Dibromo-6-[hydroxy(diphenyl)methyl]pyren-1-yl]-diphenylmethanol
CID 21595757

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)propan-2-ol?
The IUPAC name of 2-(5-bromo-2-methylphenyl)propan-2-ol (CID 139079914) is 2-(5-bromo-2-methylphenyl)propan-2-ol.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)propan-2-ol?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)propan-2-ol is Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.Cc1ccc(Br)cc1C(C)(C)O.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)propan-2-ol?
The InChIKey is WMYZRYLXWIFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H13BrO/c4*1-7-4-5-8(11)6-9(7)10(2,3)12/h4*4-6,12H,1-3H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)propan-2-ol?
2-(5-bromo-2-methylphenyl)propan-2-ol has a molecular weight of 916.47 g/mol, XLogP of 11.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)propan-2-ol is sourced from PubChem (CID 139079914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).