4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane

C21H26O3 — CID 129035173

IUPAC4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane
SMILESCC(C)c1ccc(Oc2cccc(OCC3CCOCC3)c2)cc1
InChIInChI=1S/C21H26O3/c1-16(2)18-6-8-19(9-7-18)24-21-5-3-4-20(14-21)23-15-17-10-12-22-13-11-17/h3-9,14,16-17H,10-13,15H2,1-2H3
InChIKeyWWVLOSSYKARXQR-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.41
Rot. Bonds6

About 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane

4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane (PubChem CID 129035173) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane
PubChem CID129035173
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane
SMILESCC(C)c1ccc(Oc2cccc(OCC3CCOCC3)c2)cc1
InChIInChI=1S/C21H26O3/c1-16(2)18-6-8-19(9-7-18)24-21-5-3-4-20(14-21)23-15-17-10-12-22-13-11-17/h3-9,14,16-17H,10-13,15H2,1-2H3
InChIKeyWWVLOSSYKARXQR-UHFFFAOYSA-N
XLogP5.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569
1-butoxy-3-(4-propan-2-ylphenoxy)benzene;1-(2-cyclohexylethoxy)-3-(4-propan-2-ylphenoxy)benzene;bis(1-(cyclohexylmethoxy)-3-(4-propan-2-ylphenoxy)benzene);1-(cyclopentylmethoxy)-3-(4-propan-2-ylphenoxy)benzene;1-(cyclopropylmethoxy)-3-(4-propan-2-ylphenoxy)benzene;1-(2-methylpropoxy)-3-(4-propan-2-ylphenoxy)benzene
CID 158697171
4-(oxan-4-ylmethoxy)-2-propan-2-yloxyaniline
CID 83002627
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
2-chloro-4-(oxan-4-ylmethoxy)aniline
CID 62384730
2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
CID 57392772
4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
CID 70884284
2-ethoxy-4-(oxan-4-ylmethoxy)aniline
CID 63678220
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-[(4-propan-2-ylphenoxy)methyl]-1,3-dioxolane
CID 82080263

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane?
The IUPAC name of 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane (CID 129035173) is 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane.
What is the SMILES notation for 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane?
The canonical SMILES for 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane is CC(C)c1ccc(Oc2cccc(OCC3CCOCC3)c2)cc1.
What is the InChIKey of 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane?
The InChIKey is WWVLOSSYKARXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-16(2)18-6-8-19(9-7-18)24-21-5-3-4-20(14-21)23-15-17-10-12-22-13-11-17/h3-9,14,16-17H,10-13,15H2,1-2H3.
What are the key properties of 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane?
4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane has a molecular weight of 326.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]oxane is sourced from PubChem (CID 129035173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).