2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol

C36H45N3O6 — CID 135611720

IUPAC2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
SMILESCCC(C)COc1ccc(-c2nc(-c3ccc(OCC(C)CC)cc3O)nc(-c3ccc(OCC(C)CC)cc3O)n2)c(O)c1
InChIInChI=1S/C36H45N3O6/c1-7-22(4)19-43-25-10-13-28(31(40)16-25)34-37-35(29-14-11-26(17-32(29)41)44-20-23(5)8-2)39-36(38-34)30-15-12-27(18-33(30)42)45-21-24(6)9-3/h10-18,22-24,40-42H,7-9,19-21H2,1-6H3
InChIKeySGFQAUOJXFTZIP-UHFFFAOYSA-N
MW615.77 g/mol
LogP8.26
Rot. Bonds15

About 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol

2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol (PubChem CID 135611720) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol.

Molecular Properties

Compound Name2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
PubChem CID135611720
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC Name2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
SMILESCCC(C)COc1ccc(-c2nc(-c3ccc(OCC(C)CC)cc3O)nc(-c3ccc(OCC(C)CC)cc3O)n2)c(O)c1
InChIInChI=1S/C36H45N3O6/c1-7-22(4)19-43-25-10-13-28(31(40)16-25)34-37-35(29-14-11-26(17-32(29)41)44-20-23(5)8-2)39-36(38-34)30-15-12-27(18-33(30)42)45-21-24(6)9-3/h10-18,22-24,40-42H,7-9,19-21H2,1-6H3
InChIKeySGFQAUOJXFTZIP-UHFFFAOYSA-N
XLogP8.26
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2S)-2-methylbutoxy]phenol
CID 1490310
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
2-[4-butoxy-6-(4-ethoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol
CID 135597459
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-[2-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenol
CID 136622044
5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]phenol
CID 135597465
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
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-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol?
The IUPAC name of 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol (CID 135611720) is 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol.
What is the SMILES notation for 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol?
The canonical SMILES for 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol is CCC(C)COc1ccc(-c2nc(-c3ccc(OCC(C)CC)cc3O)nc(-c3ccc(OCC(C)CC)cc3O)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol?
The InChIKey is SGFQAUOJXFTZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-7-22(4)19-43-25-10-13-28(31(40)16-25)34-37-35(29-14-11-26(17-32(29)41)44-20-23(5)8-2)39-36(38-34)30-15-12-27(18-33(30)42)45-21-24(6)9-3/h10-18,22-24,40-42H,7-9,19-21H2,1-6H3.
What are the key properties of 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol?
2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol has a molecular weight of 615.77 g/mol, XLogP of 8.26, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol is sourced from PubChem (CID 135611720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).