3-[3-(4-phenylmethoxyphenyl)propoxy]oxane

C21H26O3 — CID 57004951

IUPAC3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
SMILESc1ccc(COc2ccc(CCCOC3CCCOC3)cc2)cc1
InChIInChI=1S/C21H26O3/c1-2-6-19(7-3-1)16-24-20-12-10-18(11-13-20)8-4-15-23-21-9-5-14-22-17-21/h1-3,6-7,10-13,21H,4-5,8-9,14-17H2
InChIKeyMKYYDDFMFGFOKY-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.39
Rot. Bonds8

About 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane

3-[3-(4-phenylmethoxyphenyl)propoxy]oxane (PubChem CID 57004951) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane.

Molecular Properties

Compound Name3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
PubChem CID57004951
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
SMILESc1ccc(COc2ccc(CCCOC3CCCOC3)cc2)cc1
InChIInChI=1S/C21H26O3/c1-2-6-19(7-3-1)16-24-20-12-10-18(11-13-20)8-4-15-23-21-9-5-14-22-17-21/h1-3,6-7,10-13,21H,4-5,8-9,14-17H2
InChIKeyMKYYDDFMFGFOKY-UHFFFAOYSA-N
XLogP4.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopentyloxyethoxy)-4-phenylmethoxybenzene
CID 13187522
2-(oxolan-3-yloxy)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 139007932
3-[2-(4-bromophenyl)ethoxy]oxane
CID 67606363
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3-(3-phenylmethoxypropoxy)oxetane
CID 90348128
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-benzyl-4-[[4-(3-hydroperoxypropyl)phenoxy]methyl]benzene
CID 143625778
1-(3-fluoropropyl)-4-phenylmethoxybenzene
CID 83932928

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane?
The IUPAC name of 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane (CID 57004951) is 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane.
What is the SMILES notation for 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane?
The canonical SMILES for 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane is c1ccc(COc2ccc(CCCOC3CCCOC3)cc2)cc1.
What is the InChIKey of 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane?
The InChIKey is MKYYDDFMFGFOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-6-19(7-3-1)16-24-20-12-10-18(11-13-20)8-4-15-23-21-9-5-14-22-17-21/h1-3,6-7,10-13,21H,4-5,8-9,14-17H2.
What are the key properties of 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane?
3-[3-(4-phenylmethoxyphenyl)propoxy]oxane has a molecular weight of 326.44 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylmethoxyphenyl)propoxy]oxane is sourced from PubChem (CID 57004951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).