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

C27H21N3O6 — CID 22764796

IUPAC1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(Oc3ccc(C(C)=O)cc3)nc(Oc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C27H21N3O6/c1-16(31)19-4-10-22(11-5-19)34-25-28-26(35-23-12-6-20(7-13-23)17(2)32)30-27(29-25)36-24-14-8-21(9-15-24)18(3)33/h4-15H,1-3H3
InChIKeyIDUIFIFZSHAOJY-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.86
Rot. Bonds9

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

1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone (PubChem CID 22764796) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
PubChem CID22764796
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(Oc3ccc(C(C)=O)cc3)nc(Oc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C27H21N3O6/c1-16(31)19-4-10-22(11-5-19)34-25-28-26(35-23-12-6-20(7-13-23)17(2)32)30-27(29-25)36-24-14-8-21(9-15-24)18(3)33/h4-15H,1-3H3
InChIKeyIDUIFIFZSHAOJY-UHFFFAOYSA-N
XLogP5.86
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone (CID 22764796) is 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone is CC(=O)c1ccc(Oc2nc(Oc3ccc(C(C)=O)cc3)nc(Oc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
The InChIKey is IDUIFIFZSHAOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-16(31)19-4-10-22(11-5-19)34-25-28-26(35-23-12-6-20(7-13-23)17(2)32)30-27(29-25)36-24-14-8-21(9-15-24)18(3)33/h4-15H,1-3H3.
What are the key properties of 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone?
1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone has a molecular weight of 483.48 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(4-acetylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 22764796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).