1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone

C17H17BrO3 — CID 82956146

IUPAC1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
SMILESCCCOc1ccccc1Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C17H17BrO3/c1-3-10-20-15-6-4-5-7-16(15)21-17-11-13(18)8-9-14(17)12(2)19/h4-9,11H,3,10H2,1-2H3
InChIKeyXQEKLMFXNBRAEX-UHFFFAOYSA-N
MW349.22 g/mol
LogP5.23
Rot. Bonds6

About 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone

1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone (PubChem CID 82956146) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
PubChem CID82956146
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
SMILESCCCOc1ccccc1Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C17H17BrO3/c1-3-10-20-15-6-4-5-7-16(15)21-17-11-13(18)8-9-14(17)12(2)19/h4-9,11H,3,10H2,1-2H3
InChIKeyXQEKLMFXNBRAEX-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-2-(2-propoxyphenoxy)benzoic acid
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1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
1-[2-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 28880169
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone (CID 82956146) is 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone is CCCOc1ccccc1Oc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone?
The InChIKey is XQEKLMFXNBRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-10-20-15-6-4-5-7-16(15)21-17-11-13(18)8-9-14(17)12(2)19/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone?
1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone has a molecular weight of 349.22 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone is sourced from PubChem (CID 82956146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).