4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol

C25H28O4 — CID 19972045

IUPAC4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol
SMILESCCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C25H28O4/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16,26H,4,17-18H2,1-3H3
InChIKeyJQAKDUCEDLOCLP-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.08
Rot. Bonds9

About 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol

4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol (PubChem CID 19972045) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol.

Molecular Properties

Compound Name4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol
PubChem CID19972045
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol
SMILESCCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C25H28O4/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16,26H,4,17-18H2,1-3H3
InChIKeyJQAKDUCEDLOCLP-UHFFFAOYSA-N
XLogP6.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol?
The IUPAC name of 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol (CID 19972045) is 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol.
What is the SMILES notation for 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol?
The canonical SMILES for 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol is CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(O)cc3)c2)cc1.
What is the InChIKey of 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol?
The InChIKey is JQAKDUCEDLOCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16,26H,4,17-18H2,1-3H3.
What are the key properties of 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol?
4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol has a molecular weight of 392.50 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]phenol is sourced from PubChem (CID 19972045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).