2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate

C25H32N4O8 — CID 23382007

IUPAC2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
SMILES[C-]#[N+]CCOCC(COCCC#N)(COCC(=C)C(=O)OCCC#N)COCC(=C)C(=O)OCC[N+]#[C-]
InChIInChI=1S/C25H32N4O8/c1-21(23(30)36-12-6-8-27)15-34-19-25(17-32-11-5-7-26,18-33-13-9-28-3)20-35-16-22(2)24(31)37-14-10-29-4/h1-2,5-6,9-20H2
InChIKeyMALKAVKUOJEHFW-UHFFFAOYSA-N
MW516.55 g/mol
LogP1.90
Rot. Bonds22

About 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate

2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate (PubChem CID 23382007) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
PubChem CID23382007
Molecular FormulaC25H32N4O8
Molecular Weight516.55 g/mol
Exact Mass516.22
IUPAC Name2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
SMILES[C-]#[N+]CCOCC(COCCC#N)(COCC(=C)C(=O)OCCC#N)COCC(=C)C(=O)OCC[N+]#[C-]
InChIInChI=1S/C25H32N4O8/c1-21(23(30)36-12-6-8-27)15-34-19-25(17-32-11-5-7-26,18-33-13-9-28-3)20-35-16-22(2)24(31)37-14-10-29-4/h1-2,5-6,9-20H2
InChIKeyMALKAVKUOJEHFW-UHFFFAOYSA-N
XLogP1.90
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate with MolForge

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Related Compounds

3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011
3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
ethyl 2-[2-(2-cyanoethoxy)ethoxy]prop-2-enoate
CID 22413889
2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
CID 174752045
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
CID 143800393
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
2-cyanoethyl 3-bromo-2-oxopropanoate
CID 86090895

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate?
The IUPAC name of 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate (CID 23382007) is 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate.
What is the SMILES notation for 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate?
The canonical SMILES for 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate is [C-]#[N+]CCOCC(COCCC#N)(COCC(=C)C(=O)OCCC#N)COCC(=C)C(=O)OCC[N+]#[C-].
What is the InChIKey of 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate?
The InChIKey is MALKAVKUOJEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O8/c1-21(23(30)36-12-6-8-27)15-34-19-25(17-32-11-5-7-26,18-33-13-9-28-3)20-35-16-22(2)24(31)37-14-10-29-4/h1-2,5-6,9-20H2.
What are the key properties of 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate?
2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate has a molecular weight of 516.55 g/mol, XLogP of 1.90, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate is sourced from PubChem (CID 23382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).