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

C55H68N4O11 — CID 163554049

IUPAC6-[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
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)c3C#N)n2)c(O)c1C
InChIInChI=1S/C55H68N4O11/c1-35(2)53(62)68-31-19-13-10-16-28-65-45-25-22-41(44(34-56)38(45)7)50-57-51(42-23-26-46(39(8)48(42)60)66-29-17-11-14-20-32-69-54(63)36(3)4)59-52(58-50)43-24-27-47(40(9)49(43)61)67-30-18-12-15-21-33-70-55(64)37(5)6/h22-27,60-61H,1,3,5,10-21,28-33H2,2,4,6-9H3
InChIKeyFLMWAUWROBQTGF-UHFFFAOYSA-N
MW961.17 g/mol
LogP11.26
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-cyano-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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 163554049) has the molecular formula C55H68N4O11 and a molecular weight of 961.17 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-cyano-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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID163554049
Molecular FormulaC55H68N4O11
Molecular Weight961.17 g/mol
Exact Mass960.49
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-cyano-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)c3C#N)n2)c(O)c1C
InChIInChI=1S/C55H68N4O11/c1-35(2)53(62)68-31-19-13-10-16-28-65-45-25-22-41(44(34-56)38(45)7)50-57-51(42-23-26-46(39(8)48(42)60)66-29-17-11-14-20-32-69-54(63)36(3)4)59-52(58-50)43-24-27-47(40(9)49(43)61)67-30-18-12-15-21-33-70-55(64)37(5)6/h22-27,60-61H,1,3,5,10-21,28-33H2,2,4,6-9H3
InChIKeyFLMWAUWROBQTGF-UHFFFAOYSA-N
XLogP11.26
TPSA209.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.17
LogP ≤ 511.26
H-Bond Donors ≤ 52
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-cyano-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-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 136927202
6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
CID 136927194
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
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
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
CID 162357111

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-cyano-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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate (CID 163554049) 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-cyano-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-cyano-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-cyano-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)c3C#N)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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is FLMWAUWROBQTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N4O11/c1-35(2)53(62)68-31-19-13-10-16-28-65-45-25-22-41(44(34-56)38(45)7)50-57-51(42-23-26-46(39(8)48(42)60)66-29-17-11-14-20-32-69-54(63)36(3)4)59-52(58-50)43-24-27-47(40(9)49(43)61)67-30-18-12-15-21-33-70-55(64)37(5)6/h22-27,60-61H,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-cyano-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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 961.17 g/mol, XLogP of 11.26, 30 rotatable bonds, 2 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-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 163554049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).