1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol

C18H21BrO2 — CID 82957796

IUPAC1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21BrO2/c1-12(20)16-11-14(19)7-10-17(16)21-15-8-5-13(6-9-15)18(2,3)4/h5-12,20H,1-4H3
InChIKeyXGKXRZMSXYYFDO-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.59
Rot. Bonds3

About 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol

1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol (PubChem CID 82957796) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
PubChem CID82957796
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21BrO2/c1-12(20)16-11-14(19)7-10-17(16)21-15-8-5-13(6-9-15)18(2,3)4/h5-12,20H,1-4H3
InChIKeyXGKXRZMSXYYFDO-UHFFFAOYSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
1-[2-(4-tert-butylphenoxy)phenyl]ethanol
CID 43510250
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 82970379
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanol
CID 82970527
1-[5-bromo-2-(5-bromo-2-chlorophenoxy)phenyl]ethanol
CID 82970318
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanol
CID 82971322
(1S)-1-[4-(4-tert-butylphenoxy)-3-fluorophenyl]ethanol
CID 78944719
1-[5-bromo-2-(2,5-dimethylphenoxy)phenyl]ethanol
CID 82970526
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
1-[4-(4-bromo-2-methylphenoxy)phenyl]ethanol
CID 63217010
1-[5-bromo-2-(2,5-dichlorophenoxy)phenyl]ethanol
CID 82970963

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol (CID 82957796) is 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol is CC(O)c1cc(Br)ccc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol?
The InChIKey is XGKXRZMSXYYFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-12(20)16-11-14(19)7-10-17(16)21-15-8-5-13(6-9-15)18(2,3)4/h5-12,20H,1-4H3.
What are the key properties of 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol?
1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol has a molecular weight of 349.27 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol is sourced from PubChem (CID 82957796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).