[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate

C44H33N9O11 — CID 174348067

IUPAC[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate
SMILESN#CC(C#N)=Cc1ccc(OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c2=O)cc1
InChIInChI=1S/C44H33N9O11/c45-16-31(17-46)13-28-1-7-34(8-2-28)40(57)63-26-37(55)23-52-42(59)51(22-36(54)25-62-39-11-5-30(6-12-39)15-33(20-49)21-50)43(60)53(44(52)61)24-38(56)27-64-41(58)35-9-3-29(4-10-35)14-32(18-47)19-48/h1-15,36-38,54-56H,22-27H2
InChIKeyIJNSSDOPWJGFMI-UHFFFAOYSA-N
MW863.80 g/mol
LogP1.34
Rot. Bonds18

About [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate

[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate (PubChem CID 174348067) has the molecular formula C44H33N9O11 and a molecular weight of 863.80 g/mol. Its IUPAC name is [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate.

Molecular Properties

Compound Name[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate
PubChem CID174348067
Molecular FormulaC44H33N9O11
Molecular Weight863.80 g/mol
Exact Mass863.23
IUPAC Name[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate
SMILESN#CC(C#N)=Cc1ccc(OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c2=O)cc1
InChIInChI=1S/C44H33N9O11/c45-16-31(17-46)13-28-1-7-34(8-2-28)40(57)63-26-37(55)23-52-42(59)51(22-36(54)25-62-39-11-5-30(6-12-39)15-33(20-49)21-50)43(60)53(44(52)61)24-38(56)27-64-41(58)35-9-3-29(4-10-35)14-32(18-47)19-48/h1-15,36-38,54-56H,22-27H2
InChIKeyIJNSSDOPWJGFMI-UHFFFAOYSA-N
XLogP1.34
TPSA331.26 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.80
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate with MolForge

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Related Compounds

(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 174348103
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771
[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
CID 173499285
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55536267
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate
CID 155624587
2-(2,3-dihydroxypropoxy)-3-[4-(2,3-dihydroxypropoxy)phenyl]prop-2-enoic acid
CID 57052843
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate?
The IUPAC name of [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate (CID 174348067) is [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate.
What is the SMILES notation for [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate?
The canonical SMILES for [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate is N#CC(C#N)=Cc1ccc(OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c(=O)n(CC(O)COC(=O)c3ccc(C=C(C#N)C#N)cc3)c2=O)cc1.
What is the InChIKey of [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate?
The InChIKey is IJNSSDOPWJGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N9O11/c45-16-31(17-46)13-28-1-7-34(8-2-28)40(57)63-26-37(55)23-52-42(59)51(22-36(54)25-62-39-11-5-30(6-12-39)15-33(20-49)21-50)43(60)53(44(52)61)24-38(56)27-64-41(58)35-9-3-29(4-10-35)14-32(18-47)19-48/h1-15,36-38,54-56H,22-27H2.
What are the key properties of [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate?
[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate has a molecular weight of 863.80 g/mol, XLogP of 1.34, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate is sourced from PubChem (CID 174348067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).