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

C47H63N3O10 — CID 136628607

IUPACmethyl 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
SMILESCCCCC(CC)COCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(COCC(CC)CCCC)C(=O)OC)cc3O)n2)c(O)c1)OC(C)=O
InChIInChI=1S/C47H63N3O10/c1-7-11-16-33(9-3)26-56-28-36(47(54)55-6)29-58-37-20-22-40(42(52)24-37)45-48-44(35-18-14-13-15-19-35)49-46(50-45)41-23-21-38(25-43(41)53)59-31-39(60-32(5)51)30-57-27-34(10-4)17-12-8-2/h13-15,18-25,33-34,36,39,52-53H,7-12,16-17,26-31H2,1-6H3
InChIKeyWWDBJDBUJSEFEI-UHFFFAOYSA-N
MW830.03 g/mol
LogP9.23
Rot. Bonds27

About 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

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 (PubChem CID 136628607) has the molecular formula C47H63N3O10 and a molecular weight of 830.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID136628607
Molecular FormulaC47H63N3O10
Molecular Weight830.03 g/mol
Exact Mass829.45
IUPAC Namemethyl 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
SMILESCCCCC(CC)COCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(COCC(CC)CCCC)C(=O)OC)cc3O)n2)c(O)c1)OC(C)=O
InChIInChI=1S/C47H63N3O10/c1-7-11-16-33(9-3)26-56-28-36(47(54)55-6)29-58-37-20-22-40(42(52)24-37)45-48-44(35-18-14-13-15-19-35)49-46(50-45)41-23-21-38(25-43(41)53)59-31-39(60-32(5)51)30-57-27-34(10-4)17-12-8-2/h13-15,18-25,33-34,36,39,52-53H,7-12,16-17,26-31H2,1-6H3
InChIKeyWWDBJDBUJSEFEI-UHFFFAOYSA-N
XLogP9.23
TPSA168.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.03
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
CID 137153053
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(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
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
CID 175959954
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
CID 136994075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(COCC(CC)CCCC)C(=O)OC)cc3O)n2)c(O)c1)OC(C)=O.
What is the InChIKey of 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?
The InChIKey is WWDBJDBUJSEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N3O10/c1-7-11-16-33(9-3)26-56-28-36(47(54)55-6)29-58-37-20-22-40(42(52)24-37)45-48-44(35-18-14-13-15-19-35)49-46(50-45)41-23-21-38(25-43(41)53)59-31-39(60-32(5)51)30-57-27-34(10-4)17-12-8-2/h13-15,18-25,33-34,36,39,52-53H,7-12,16-17,26-31H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 830.03 g/mol, XLogP of 9.23, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136628607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).