3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol

C36H49N5O4 — CID 135936960

IUPAC3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3O)nc(-n3cccn3)n2)c(O)c1C
InChIInChI=1S/C36H49N5O4/c1-7-11-14-26(9-3)22-44-30-18-16-28(32(42)24(30)5)34-38-35(40-36(39-34)41-21-13-20-37-41)29-17-19-31(25(6)33(29)43)45-23-27(10-4)15-12-8-2/h13,16-21,26-27,42-43H,7-12,14-15,22-23H2,1-6H3
InChIKeyLOVQNHIBQHVUKQ-UHFFFAOYSA-N
MW615.82 g/mol
LogP8.61
Rot. Bonds17

About 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol

3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol (PubChem CID 135936960) has the molecular formula C36H49N5O4 and a molecular weight of 615.82 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol
PubChem CID135936960
Molecular FormulaC36H49N5O4
Molecular Weight615.82 g/mol
Exact Mass615.38
IUPAC Name3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3O)nc(-n3cccn3)n2)c(O)c1C
InChIInChI=1S/C36H49N5O4/c1-7-11-14-26(9-3)22-44-30-18-16-28(32(42)24(30)5)34-38-35(40-36(39-34)41-21-13-20-37-41)29-17-19-31(25(6)33(29)43)45-23-27(10-4)15-12-8-2/h13,16-21,26-27,42-43H,7-12,14-15,22-23H2,1-6H3
InChIKeyLOVQNHIBQHVUKQ-UHFFFAOYSA-N
XLogP8.61
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol
CID 135936976
6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol
CID 135936915
3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-[4-(2-ethylhexyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-1,3,5-triazin-2-yl]-2-methylphenol
CID 136654717
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
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-[4,6-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
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole
CID 22420496

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol?
The IUPAC name of 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol (CID 135936960) is 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol.
What is the SMILES notation for 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol?
The canonical SMILES for 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3O)nc(-n3cccn3)n2)c(O)c1C.
What is the InChIKey of 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol?
The InChIKey is LOVQNHIBQHVUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O4/c1-7-11-14-26(9-3)22-44-30-18-16-28(32(42)24(30)5)34-38-35(40-36(39-34)41-21-13-20-37-41)29-17-19-31(25(6)33(29)43)45-23-27(10-4)15-12-8-2/h13,16-21,26-27,42-43H,7-12,14-15,22-23H2,1-6H3.
What are the key properties of 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol?
3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol has a molecular weight of 615.82 g/mol, XLogP of 8.61, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-6-[4-[4-(2-ethylhexoxy)-2-hydroxy-3-methylphenyl]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]-2-methylphenol is sourced from PubChem (CID 135936960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).