6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate

C54H69N3O12 — CID 136927202

IUPAC6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C54H69N3O12/c1-34(2)52(61)67-31-19-13-10-16-28-64-43-25-22-40(46(58)37(43)7)49-55-50(41-23-26-44(38(8)47(41)59)65-29-17-11-14-20-32-68-53(62)35(3)4)57-51(56-49)42-24-27-45(39(9)48(42)60)66-30-18-12-15-21-33-69-54(63)36(5)6/h22-27,58-60H,1,3,5,10-21,28-33H2,2,4,6-9H3
InChIKeyWTNGEHIWRRLAOJ-UHFFFAOYSA-N
MW952.15 g/mol
LogP11.09
Rot. Bonds30

About 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 136927202) has the molecular formula C54H69N3O12 and a molecular weight of 952.15 g/mol. Its IUPAC name is 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID136927202
Molecular FormulaC54H69N3O12
Molecular Weight952.15 g/mol
Exact Mass951.49
IUPAC Name6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C54H69N3O12/c1-34(2)52(61)67-31-19-13-10-16-28-64-43-25-22-40(46(58)37(43)7)49-55-50(41-23-26-44(38(8)47(41)59)65-29-17-11-14-20-32-68-53(62)35(3)4)57-51(56-49)42-24-27-45(39(9)48(42)60)66-30-18-12-15-21-33-69-54(63)36(5)6/h22-27,58-60H,1,3,5,10-21,28-33H2,2,4,6-9H3
InChIKeyWTNGEHIWRRLAOJ-UHFFFAOYSA-N
XLogP11.09
TPSA205.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.15
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 163554049
6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
CID 136927194
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol
CID 135977712
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate (CID 136927202) is 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)nc(-c3ccc(OCCCCCCOC(=O)C(=C)C)c(C)c3O)n2)c(O)c1C.
What is the InChIKey of 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is WTNGEHIWRRLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N3O12/c1-34(2)52(61)67-31-19-13-10-16-28-64-43-25-22-40(46(58)37(43)7)49-55-50(41-23-26-44(38(8)47(41)59)65-29-17-11-14-20-32-68-53(62)35(3)4)57-51(56-49)42-24-27-45(39(9)48(42)60)66-30-18-12-15-21-33-69-54(63)36(5)6/h22-27,58-60H,1,3,5,10-21,28-33H2,2,4,6-9H3.
What are the key properties of 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 952.15 g/mol, XLogP of 11.09, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 136927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).