4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde

C22H15N3O6 — CID 146654237

IUPAC4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H15N3O6/c26-13-14-1-7-17(8-2-14)29-20-23-21(30-18-9-3-15(27)4-10-18)25-22(24-20)31-19-11-5-16(28)6-12-19/h1-13,27-28H
InChIKeyOYRQYIXBNLRBPL-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.47
Rot. Bonds7

About 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde

4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde (PubChem CID 146654237) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
PubChem CID146654237
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H15N3O6/c26-13-14-1-7-17(8-2-14)29-20-23-21(30-18-9-3-15(27)4-10-18)25-22(24-20)31-19-11-5-16(28)6-12-19/h1-13,27-28H
InChIKeyOYRQYIXBNLRBPL-UHFFFAOYSA-N
XLogP4.47
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The IUPAC name of 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde (CID 146654237) is 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The canonical SMILES for 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde is O=Cc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The InChIKey is OYRQYIXBNLRBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c26-13-14-1-7-17(8-2-14)29-20-23-21(30-18-9-3-15(27)4-10-18)25-22(24-20)31-19-11-5-16(28)6-12-19/h1-13,27-28H.
What are the key properties of 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde has a molecular weight of 417.38 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 146654237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).