2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol

C17H19BrO3 — CID 79445508

IUPAC2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
SMILESOCC(CO)(CCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO3/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9,19-20H,10-13H2
InChIKeyOWQKOKBGXDTPCX-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.14
Rot. Bonds7

About 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol

2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol (PubChem CID 79445508) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
PubChem CID79445508
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
SMILESOCC(CO)(CCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO3/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9,19-20H,10-13H2
InChIKeyOWQKOKBGXDTPCX-UHFFFAOYSA-N
XLogP3.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
CID 79444718
1-bromo-4-[4-chloro-3-(chloromethyl)-3-phenylbutoxy]benzene
CID 79446583
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
CID 79450916
2-[2-(4-bromophenoxy)ethylamino]-2-phenylpropan-1-ol
CID 115619649
2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450187
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2-(aminomethyl)-4-(4-bromophenoxy)-2-ethylbutan-1-ol
CID 106508332
2-(2-phenoxyethoxy)ethanol
CID 7715
2-(aminomethyl)-4-ethoxy-2-phenylbutan-1-ol
CID 106508031
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol?
The IUPAC name of 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol (CID 79445508) is 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol?
The canonical SMILES for 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol is OCC(CO)(CCOc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol?
The InChIKey is OWQKOKBGXDTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9,19-20H,10-13H2.
What are the key properties of 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol?
2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol has a molecular weight of 351.24 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol is sourced from PubChem (CID 79445508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).