2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol

C39H43N3O4 — CID 163483654

IUPAC2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol
SMILESCCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C39H43N3O4/c1-8-45-22-29(43)23-46-35-21-34(44)32(20-33(35)39(6,7)28-12-10-9-11-13-28)38-41-36(30-16-14-24(2)18-26(30)4)40-37(42-38)31-17-15-25(3)19-27(31)5/h9-21,29,43-44H,8,22-23H2,1-7H3
InChIKeyCGRJVDMHGWNPEP-UHFFFAOYSA-N
MW617.79 g/mol
LogP7.91
Rot. Bonds11

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol (PubChem CID 163483654) has the molecular formula C39H43N3O4 and a molecular weight of 617.79 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol
PubChem CID163483654
Molecular FormulaC39H43N3O4
Molecular Weight617.79 g/mol
Exact Mass617.33
IUPAC Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol
SMILESCCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C39H43N3O4/c1-8-45-22-29(43)23-46-35-21-34(44)32(20-33(35)39(6,7)28-12-10-9-11-13-28)38-41-36(30-16-14-24(2)18-26(30)4)40-37(42-38)31-17-15-25(3)19-27(31)5/h9-21,29,43-44H,8,22-23H2,1-7H3
InChIKeyCGRJVDMHGWNPEP-UHFFFAOYSA-N
XLogP7.91
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol
CID 135704028
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol
CID 176837689
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
5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
CID 155733634
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol;5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 136595116
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]phenol
CID 135671150
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-dodecoxyphenol;5-(3-butoxy-2-hydroxypropoxy)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol;methane
CID 139606045
2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 135843595
2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol
CID 137257294

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol (CID 163483654) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol is CCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1.
What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is CGRJVDMHGWNPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-8-45-22-29(43)23-46-35-21-34(44)32(20-33(35)39(6,7)28-12-10-9-11-13-28)38-41-36(30-16-14-24(2)18-26(30)4)40-37(42-38)31-17-15-25(3)19-27(31)5/h9-21,29,43-44H,8,22-23H2,1-7H3.
What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 617.79 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 163483654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).