2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one

C17H23BrO2 — CID 63399217

IUPAC2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C17H23BrO2/c1-2-4-13-7-8-17(19)14(11-13)9-10-20-16-6-3-5-15(18)12-16/h3,5-6,12-14H,2,4,7-11H2,1H3
InChIKeyNLQIHPJJZJGXKX-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one

2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one (PubChem CID 63399217) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one
PubChem CID63399217
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C17H23BrO2/c1-2-4-13-7-8-17(19)14(11-13)9-10-20-16-6-3-5-15(18)12-16/h3,5-6,12-14H,2,4,7-11H2,1H3
InChIKeyNLQIHPJJZJGXKX-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 84712644
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4-propyl-2-(2-pyridin-4-ylethyl)cyclohexan-1-one
CID 79417419
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
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2-[(2-fluoro-3-methoxyphenyl)methyl]-4-propylcyclohexan-1-one
CID 104792635
2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
CID 63403474
2-[(3-fluoro-N-methylanilino)methyl]-4-propylcyclohexan-1-one
CID 63482830
2-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexan-1-one
CID 55186341
N-[2-(3-bromophenoxy)ethyl]-N-butylbutan-1-amine
CID 55026914
1-(3-bromophenoxy)-N-ethylhexan-3-amine
CID 54970645
N-[2-(3-bromophenoxy)ethyl]-3-ethylcyclohexan-1-amine
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CID 66321596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one (CID 63399217) is 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CCOc2cccc(Br)c2)C1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one?
The InChIKey is NLQIHPJJZJGXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-2-4-13-7-8-17(19)14(11-13)9-10-20-16-6-3-5-15(18)12-16/h3,5-6,12-14H,2,4,7-11H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one?
2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one has a molecular weight of 339.27 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 63399217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).