1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone

C25H21N3O4 — CID 155348078

IUPAC1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(Oc3ccc(C)cc3)nc(Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H21N3O4/c1-16-4-10-20(11-5-16)30-23-26-24(31-21-12-6-17(2)7-13-21)28-25(27-23)32-22-14-8-19(9-15-22)18(3)29/h4-15H,1-3H3
InChIKeyKXHXCMLLRGAOGG-UHFFFAOYSA-N
MW427.46 g/mol
LogP6.07
Rot. Bonds7

About 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone

1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone (PubChem CID 155348078) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
PubChem CID155348078
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(Oc3ccc(C)cc3)nc(Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H21N3O4/c1-16-4-10-20(11-5-16)30-23-26-24(31-21-12-6-17(2)7-13-21)28-25(27-23)32-22-14-8-19(9-15-22)18(3)29/h4-15H,1-3H3
InChIKeyKXHXCMLLRGAOGG-UHFFFAOYSA-N
XLogP6.07
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone (CID 155348078) is 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone is CC(=O)c1ccc(Oc2nc(Oc3ccc(C)cc3)nc(Oc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The InChIKey is KXHXCMLLRGAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-4-10-20(11-5-16)30-23-26-24(31-21-12-6-17(2)7-13-21)28-25(27-23)32-22-14-8-19(9-15-22)18(3)29/h4-15H,1-3H3.
What are the key properties of 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone has a molecular weight of 427.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 155348078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).