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

C38H49N3O5 — CID 137066045

IUPAC5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
SMILESCCCC[C@H](CC)COc1cc(O)cc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c1
InChIInChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-32-18-19-34(35(43)23-32)38-40-36(28-14-16-31(44-5)17-15-28)39-37(41-38)29-20-30(42)22-33(21-29)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3/t26-,27-/m0/s1
InChIKeySUKLKCPPDPQLNJ-SVBPBHIXSA-N
MW627.83 g/mol
LogP9.48
Rot. Bonds18

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

5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol (PubChem CID 137066045) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
PubChem CID137066045
Molecular FormulaC38H49N3O5
Molecular Weight627.83 g/mol
Exact Mass627.37
IUPAC Name5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
SMILESCCCC[C@H](CC)COc1cc(O)cc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c1
InChIInChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-32-18-19-34(35(43)23-32)38-40-36(28-14-16-31(44-5)17-15-28)39-37(41-38)29-20-30(42)22-33(21-29)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3/t26-,27-/m0/s1
InChIKeySUKLKCPPDPQLNJ-SVBPBHIXSA-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
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777
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
N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
CID 175959954
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
methyl 2-[[4-[4-[4-[2-acetyloxy-3-(2-ethylhexoxy)propoxy]-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl]-3-(2-ethylhexoxy)propanoate
CID 136628607
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
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
1-[4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]hexan-2-ol
CID 19362455
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol (CID 137066045) is 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol is CCCC[C@H](CC)COc1cc(O)cc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c1.
What is the InChIKey of 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
The InChIKey is SUKLKCPPDPQLNJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-32-18-19-34(35(43)23-32)38-40-36(28-14-16-31(44-5)17-15-28)39-37(41-38)29-20-30(42)22-33(21-29)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol?
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-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 5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 137066045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).