1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene

C17H19BrO2 — CID 60627673

IUPAC1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
SMILESCC(C)c1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrO2/c1-13(2)14-4-3-5-17(12-14)20-11-10-19-16-8-6-15(18)7-9-16/h3-9,12-13H,10-11H2,1-2H3
InChIKeyFYFHPXIFCPDHHO-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.03
Rot. Bonds6

About 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene

1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene (PubChem CID 60627673) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
PubChem CID60627673
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
SMILESCC(C)c1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrO2/c1-13(2)14-4-3-5-17(12-14)20-11-10-19-16-8-6-15(18)7-9-16/h3-9,12-13H,10-11H2,1-2H3
InChIKeyFYFHPXIFCPDHHO-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
2-(2-phenoxyethoxy)-7-propan-2-ylnaphthalene
CID 90144659
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
N-methyl-2-[3-(3-propan-2-ylphenoxy)propoxy]ethanamine
CID 82353979
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 55088741

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene?
The IUPAC name of 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene (CID 60627673) is 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene.
What is the SMILES notation for 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene?
The canonical SMILES for 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene is CC(C)c1cccc(OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene?
The InChIKey is FYFHPXIFCPDHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-13(2)14-4-3-5-17(12-14)20-11-10-19-16-8-6-15(18)7-9-16/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene?
1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene has a molecular weight of 335.24 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene is sourced from PubChem (CID 60627673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).