[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate

C40H28N4O10 — CID 58309161

IUPAC[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate
SMILES[C-]#[N+]c1c(COCC2CO2)ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC4CO4)c(C#N)c3[N+]#[C-])c(C(=O)OCc3ccccc3)c2)c1C#N
InChIInChI=1S/C40H28N4O10/c1-43-36-25(20-48-21-28-23-51-28)8-10-29(32(36)17-41)39(46)53-26-9-12-35(31(16-26)38(45)52-19-24-6-4-3-5-7-24)54-40(47)30-11-13-34(33(18-42)37(30)44-2)49-15-14-27-22-50-27/h3-13,16,27-28H,14-15,19-23H2
InChIKeyVEYBEHRXIFSGOD-UHFFFAOYSA-N
MW724.68 g/mol
LogP6.41
Rot. Bonds15

About [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate

[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate (PubChem CID 58309161) has the molecular formula C40H28N4O10 and a molecular weight of 724.68 g/mol. Its IUPAC name is [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate.

Molecular Properties

Compound Name[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate
PubChem CID58309161
Molecular FormulaC40H28N4O10
Molecular Weight724.68 g/mol
Exact Mass724.18
IUPAC Name[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate
SMILES[C-]#[N+]c1c(COCC2CO2)ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC4CO4)c(C#N)c3[N+]#[C-])c(C(=O)OCc3ccccc3)c2)c1C#N
InChIInChI=1S/C40H28N4O10/c1-43-36-25(20-48-21-28-23-51-28)8-10-29(32(36)17-41)39(46)53-26-9-12-35(31(16-26)38(45)52-19-24-6-4-3-5-7-24)54-40(47)30-11-13-34(33(18-42)37(30)44-2)49-15-14-27-22-50-27/h3-13,16,27-28H,14-15,19-23H2
InChIKeyVEYBEHRXIFSGOD-UHFFFAOYSA-N
XLogP6.41
TPSA178.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate?
The IUPAC name of [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate (CID 58309161) is [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate.
What is the SMILES notation for [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate?
The canonical SMILES for [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate is [C-]#[N+]c1c(COCC2CO2)ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC4CO4)c(C#N)c3[N+]#[C-])c(C(=O)OCc3ccccc3)c2)c1C#N.
What is the InChIKey of [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate?
The InChIKey is VEYBEHRXIFSGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O10/c1-43-36-25(20-48-21-28-23-51-28)8-10-29(32(36)17-41)39(46)53-26-9-12-35(31(16-26)38(45)52-19-24-6-4-3-5-7-24)54-40(47)30-11-13-34(33(18-42)37(30)44-2)49-15-14-27-22-50-27/h3-13,16,27-28H,14-15,19-23H2.
What are the key properties of [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate?
[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate has a molecular weight of 724.68 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate is sourced from PubChem (CID 58309161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).