bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate

C80H65N3O15 — CID 59271104

IUPACbis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]c1ccc(-c2ccc(OOCc3ccc(OCCCOOCc4cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C80H65N3O15/c1-54(48-89-72-31-23-66(24-32-72)79(86)96-74-35-17-63(18-36-74)60-11-5-56(46-81)6-12-60)50-91-77(84)68-43-59(53-94-93-42-4-41-88-71-29-9-58(10-30-71)52-95-98-76-39-21-65(22-40-76)62-15-27-70(83-3)28-16-62)44-69(45-68)78(85)92-51-55(2)49-90-73-33-25-67(26-34-73)80(87)97-75-37-19-64(20-38-75)61-13-7-57(47-82)8-14-61/h5-40,43-45,54-55H,4,41-42,48-53H2,1-2H3
InChIKeyTZSVFXUTLODRIY-UHFFFAOYSA-N
MW1308.41 g/mol
LogP16.59
Rot. Bonds31

About bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate

bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate (PubChem CID 59271104) has the molecular formula C80H65N3O15 and a molecular weight of 1308.41 g/mol. Its IUPAC name is bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate
PubChem CID59271104
Molecular FormulaC80H65N3O15
Molecular Weight1308.41 g/mol
Exact Mass1307.44
IUPAC Namebis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]c1ccc(-c2ccc(OOCc3ccc(OCCCOOCc4cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C80H65N3O15/c1-54(48-89-72-31-23-66(24-32-72)79(86)96-74-35-17-63(18-36-74)60-11-5-56(46-81)6-12-60)50-91-77(84)68-43-59(53-94-93-42-4-41-88-71-29-9-58(10-30-71)52-95-98-76-39-21-65(22-40-76)62-15-27-70(83-3)28-16-62)44-69(45-68)78(85)92-51-55(2)49-90-73-33-25-67(26-34-73)80(87)97-75-37-19-64(20-38-75)61-13-7-57(47-82)8-14-61/h5-40,43-45,54-55H,4,41-42,48-53H2,1-2H3
InChIKeyTZSVFXUTLODRIY-UHFFFAOYSA-N
XLogP16.59
TPSA221.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.41
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
CID 102025560
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898609
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate?
The IUPAC name of bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate (CID 59271104) is bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate is [C-]#[N+]c1ccc(-c2ccc(OOCc3ccc(OCCCOOCc4cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)cc(C(=O)OCC(C)COc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate?
The InChIKey is TZSVFXUTLODRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H65N3O15/c1-54(48-89-72-31-23-66(24-32-72)79(86)96-74-35-17-63(18-36-74)60-11-5-56(46-81)6-12-60)50-91-77(84)68-43-59(53-94-93-42-4-41-88-71-29-9-58(10-30-71)52-95-98-76-39-21-65(22-40-76)62-15-27-70(83-3)28-16-62)44-69(45-68)78(85)92-51-55(2)49-90-73-33-25-67(26-34-73)80(87)97-75-37-19-64(20-38-75)61-13-7-57(47-82)8-14-61/h5-40,43-45,54-55H,4,41-42,48-53H2,1-2H3.
What are the key properties of bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate?
bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate has a molecular weight of 1308.41 g/mol, XLogP of 16.59, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59271104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).