bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate

C22H16N2O10 — CID 90150368

IUPACbis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate
SMILESO=C=Nc1ccc(OC(C=O)OC(=O)CCC(=O)OC(C=O)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C22H16N2O10/c25-11-21(31-17-5-1-15(2-6-17)23-13-27)33-19(29)9-10-20(30)34-22(12-26)32-18-7-3-16(4-8-18)24-14-28/h1-8,11-12,21-22H,9-10H2
InChIKeyZDKFXBJVWGGAJJ-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.00
Rot. Bonds13

About bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate

bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate (PubChem CID 90150368) has the molecular formula C22H16N2O10 and a molecular weight of 468.37 g/mol. Its IUPAC name is bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate.

Molecular Properties

Compound Namebis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate
PubChem CID90150368
Molecular FormulaC22H16N2O10
Molecular Weight468.37 g/mol
Exact Mass468.08
IUPAC Namebis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate
SMILESO=C=Nc1ccc(OC(C=O)OC(=O)CCC(=O)OC(C=O)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C22H16N2O10/c25-11-21(31-17-5-1-15(2-6-17)23-13-27)33-19(29)9-10-20(30)34-22(12-26)32-18-7-3-16(4-8-18)24-14-28/h1-8,11-12,21-22H,9-10H2
InChIKeyZDKFXBJVWGGAJJ-UHFFFAOYSA-N
XLogP2.00
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate?
The IUPAC name of bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate (CID 90150368) is bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate.
What is the SMILES notation for bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate?
The canonical SMILES for bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate is O=C=Nc1ccc(OC(C=O)OC(=O)CCC(=O)OC(C=O)Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate?
The InChIKey is ZDKFXBJVWGGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O10/c25-11-21(31-17-5-1-15(2-6-17)23-13-27)33-19(29)9-10-20(30)34-22(12-26)32-18-7-3-16(4-8-18)24-14-28/h1-8,11-12,21-22H,9-10H2.
What are the key properties of bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate?
bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate has a molecular weight of 468.37 g/mol, XLogP of 2.00, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate is sourced from PubChem (CID 90150368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).