2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone

C18H27BrO2 — CID 86631892

IUPAC2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
SMILESCCC(C)(C)c1cc(C(=O)CBr)cc(C(C)(C)CC)c1O
InChIInChI=1S/C18H27BrO2/c1-7-17(3,4)13-9-12(15(20)11-19)10-14(16(13)21)18(5,6)8-2/h9-10,21H,7-8,11H2,1-6H3
InChIKeyBNLSFSXPLUWATF-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.34
Rot. Bonds6

About 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone

2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone (PubChem CID 86631892) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
PubChem CID86631892
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
SMILESCCC(C)(C)c1cc(C(=O)CBr)cc(C(C)(C)CC)c1O
InChIInChI=1S/C18H27BrO2/c1-7-17(3,4)13-9-12(15(20)11-19)10-14(16(13)21)18(5,6)8-2/h9-10,21H,7-8,11H2,1-6H3
InChIKeyBNLSFSXPLUWATF-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
CID 139838897
4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
CID 87316224
2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
CID 58136889
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
CID 88706173
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
2-bromo-1-(3-bromo-5-iodophenyl)ethanone
CID 118815509

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone (CID 86631892) is 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone is CCC(C)(C)c1cc(C(=O)CBr)cc(C(C)(C)CC)c1O.
What is the InChIKey of 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone?
The InChIKey is BNLSFSXPLUWATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-7-17(3,4)13-9-12(15(20)11-19)10-14(16(13)21)18(5,6)8-2/h9-10,21H,7-8,11H2,1-6H3.
What are the key properties of 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone?
2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone has a molecular weight of 355.32 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone is sourced from PubChem (CID 86631892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).