3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol

C38H49N3O5 — CID 175688777

IUPAC3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
SMILESCCCCC(CC)COc1ccc(O)c(-c2nc(-c3ccc(OC)cc3)nc(-c3ccccc3O)n2)c1OCC(CC)CCCC
InChIInChI=1S/C38H49N3O5/c1-6-10-14-26(8-3)24-45-33-23-22-32(43)34(35(33)46-25-27(9-4)15-11-7-2)38-40-36(28-18-20-29(44-5)21-19-28)39-37(41-38)30-16-12-13-17-31(30)42/h12-13,16-23,26-27,42-43H,6-11,14-15,24-25H2,1-5H3
InChIKeyXYKJAOVLUTVIPU-UHFFFAOYSA-N
MW627.83 g/mol
LogP9.48
Rot. Bonds18

About 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol

3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol (PubChem CID 175688777) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
PubChem CID175688777
Molecular FormulaC38H49N3O5
Molecular Weight627.83 g/mol
Exact Mass627.37
IUPAC Name3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
SMILESCCCCC(CC)COc1ccc(O)c(-c2nc(-c3ccc(OC)cc3)nc(-c3ccccc3O)n2)c1OCC(CC)CCCC
InChIInChI=1S/C38H49N3O5/c1-6-10-14-26(8-3)24-45-33-23-22-32(43)34(35(33)46-25-27(9-4)15-11-7-2)38-40-36(28-18-20-29(44-5)21-19-28)39-37(41-38)30-16-12-13-17-31(30)42/h12-13,16-23,26-27,42-43H,6-11,14-15,24-25H2,1-5H3
InChIKeyXYKJAOVLUTVIPU-UHFFFAOYSA-N
XLogP9.48
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl]phenol
CID 164768879
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)phenol;2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-ethylbutoxy)-2-hydroxypropoxy]phenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-ethoxyphenol;5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 160667024
3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-[1-(2-ethylhexyl)-5-(4-methoxyphenyl)indol-3-yl]-1,3,5-triazin-2-yl]-2-methylphenol
CID 135936958
N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
CID 175959954
2-[4-[4-(hydroxymethyl)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 135597460

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol (CID 175688777) is 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol is CCCCC(CC)COc1ccc(O)c(-c2nc(-c3ccc(OC)cc3)nc(-c3ccccc3O)n2)c1OCC(CC)CCCC.
What is the InChIKey of 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The InChIKey is XYKJAOVLUTVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O5/c1-6-10-14-26(8-3)24-45-33-23-22-32(43)34(35(33)46-25-27(9-4)15-11-7-2)38-40-36(28-18-20-29(44-5)21-19-28)39-37(41-38)30-16-12-13-17-31(30)42/h12-13,16-23,26-27,42-43H,6-11,14-15,24-25H2,1-5H3.
What are the key properties of 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol has a molecular weight of 627.83 g/mol, XLogP of 9.48, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 175688777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).