1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene

C23H12N2O8 — CID 170847894

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H8N2O3.C9H4O5/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H;1-3H,(H,10,11)
InChIKeyWQHZZAKOGHEYBF-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.11
Rot. Bonds5

About 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene

1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene (PubChem CID 170847894) has the molecular formula C23H12N2O8 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene
PubChem CID170847894
Molecular FormulaC23H12N2O8
Molecular Weight444.36 g/mol
Exact Mass444.06
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H8N2O3.C9H4O5/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H;1-3H,(H,10,11)
InChIKeyWQHZZAKOGHEYBF-UHFFFAOYSA-N
XLogP4.11
TPSA148.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene (CID 170847894) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene is O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene?
The InChIKey is WQHZZAKOGHEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3.C9H4O5/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H;1-3H,(H,10,11).
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene?
1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene has a molecular weight of 444.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene is sourced from PubChem (CID 170847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).