3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one

C21H24O3 — CID 100936001

IUPAC3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one
SMILESCOc1ccc(-c2ccc(OCC3CCCC(=O)C3C)cc2)cc1
InChIInChI=1S/C21H24O3/c1-15-18(4-3-5-21(15)22)14-24-20-12-8-17(9-13-20)16-6-10-19(23-2)11-7-16/h6-13,15,18H,3-5,14H2,1-2H3
InChIKeyCWAIEYGGRAEFFJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.75
Rot. Bonds5

About 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one

3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one (PubChem CID 100936001) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one
PubChem CID100936001
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one
SMILESCOc1ccc(-c2ccc(OCC3CCCC(=O)C3C)cc2)cc1
InChIInChI=1S/C21H24O3/c1-15-18(4-3-5-21(15)22)14-24-20-12-8-17(9-13-20)16-6-10-19(23-2)11-7-16/h6-13,15,18H,3-5,14H2,1-2H3
InChIKeyCWAIEYGGRAEFFJ-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one?
The IUPAC name of 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one (CID 100936001) is 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one is COc1ccc(-c2ccc(OCC3CCCC(=O)C3C)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one?
The InChIKey is CWAIEYGGRAEFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-15-18(4-3-5-21(15)22)14-24-20-12-8-17(9-13-20)16-6-10-19(23-2)11-7-16/h6-13,15,18H,3-5,14H2,1-2H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one?
3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one has a molecular weight of 324.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 100936001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).