4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol

C17H19BrO2 — CID 86043574

IUPAC4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol
SMILESCC(CCCBr)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H19BrO2/c1-17(11-2-12-18,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,19-20H,2,11-12H2,1H3
InChIKeyVKTZCWOUXKBHQB-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.58
Rot. Bonds5

About 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol

4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol (PubChem CID 86043574) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol.

Molecular Properties

Compound Name4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol
PubChem CID86043574
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol
SMILESCC(CCCBr)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H19BrO2/c1-17(11-2-12-18,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,19-20H,2,11-12H2,1H3
InChIKeyVKTZCWOUXKBHQB-UHFFFAOYSA-N
XLogP4.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol?
The IUPAC name of 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol (CID 86043574) is 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol.
What is the SMILES notation for 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol?
The canonical SMILES for 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol is CC(CCCBr)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol?
The InChIKey is VKTZCWOUXKBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-17(11-2-12-18,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,19-20H,2,11-12H2,1H3.
What are the key properties of 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol?
4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol has a molecular weight of 335.24 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-hydroxyphenyl)pentan-2-yl]phenol is sourced from PubChem (CID 86043574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).