2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol

C14H21BrO3 — CID 79450916

IUPAC2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO3/c1-11(2)14(9-16,10-17)7-8-18-13-5-3-12(15)4-6-13/h3-6,11,16-17H,7-10H2,1-2H3
InChIKeyPWGJGKQFUYZQTQ-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol

2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450916) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79450916
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO3/c1-11(2)14(9-16,10-17)7-8-18-13-5-3-12(15)4-6-13/h3-6,11,16-17H,7-10H2,1-2H3
InChIKeyPWGJGKQFUYZQTQ-UHFFFAOYSA-N
XLogP2.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450187
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
CID 79456113
2-(aminomethyl)-4-(4-bromophenoxy)-2-ethylbutan-1-ol
CID 106508332
4-(4-bromophenoxy)butan-2-ol
CID 112686550
[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
CID 79456509
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
2-[2-(4-bromophenoxy)ethyl-methylamino]-2-methylpropan-1-ol
CID 115637871
2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
CID 79445508
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
4-(4-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062663
3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
CID 113293890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol (CID 79450916) is 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is PWGJGKQFUYZQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-11(2)14(9-16,10-17)7-8-18-13-5-3-12(15)4-6-13/h3-6,11,16-17H,7-10H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol?
2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 317.22 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).