2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one

C22H26O3 — CID 11724709

IUPAC2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one
SMILESCC(COc1ccc(CC2CCCCC2=O)cc1)Oc1ccccc1
InChIInChI=1S/C22H26O3/c1-17(25-21-8-3-2-4-9-21)16-24-20-13-11-18(12-14-20)15-19-7-5-6-10-22(19)23/h2-4,8-9,11-14,17,19H,5-7,10,15-16H2,1H3
InChIKeyXYMRIACJFNXNTN-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.83
Rot. Bonds7

About 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one

2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one (PubChem CID 11724709) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one
PubChem CID11724709
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one
SMILESCC(COc1ccc(CC2CCCCC2=O)cc1)Oc1ccccc1
InChIInChI=1S/C22H26O3/c1-17(25-21-8-3-2-4-9-21)16-24-20-13-11-18(12-14-20)15-19-7-5-6-10-22(19)23/h2-4,8-9,11-14,17,19H,5-7,10,15-16H2,1H3
InChIKeyXYMRIACJFNXNTN-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2898
Anisylacetone
CID 61007
Naveglitazar
CID 9888484
p-CRESYL PHENYLACETATE
CID 60997
Anisyl phenylacetate
CID 7599
2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490
LT175
CID 11483970
p-Tolyl laurate
CID 61434
2,2',2''-(Methanetriyltris(benzene-4,1-diyloxymethanediyl))trioxirane
CID 4320947
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
2-Methyl-3-(p-methoxyphenyl)propanal
CID 64813
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one?
The IUPAC name of 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one (CID 11724709) is 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one is CC(COc1ccc(CC2CCCCC2=O)cc1)Oc1ccccc1.
What is the InChIKey of 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one?
The InChIKey is XYMRIACJFNXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-17(25-21-8-3-2-4-9-21)16-24-20-13-11-18(12-14-20)15-19-7-5-6-10-22(19)23/h2-4,8-9,11-14,17,19H,5-7,10,15-16H2,1H3.
What are the key properties of 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one?
2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one has a molecular weight of 338.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one is sourced from PubChem (CID 11724709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).