1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C40H26N4O9 — CID 170852099

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C16H12N2O2.C15H10N2O2.C9H4O5/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-8H,1-2H3;1-8H,9H2;1-3H,(H,10,11)
InChIKeyOYZWARMLAUETMP-UHFFFAOYSA-N
MW706.67 g/mol
LogP7.81
Rot. Bonds8

About 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 170852099) has the molecular formula C40H26N4O9 and a molecular weight of 706.67 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID170852099
Molecular FormulaC40H26N4O9
Molecular Weight706.67 g/mol
Exact Mass706.17
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C16H12N2O2.C15H10N2O2.C9H4O5/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-8H,1-2H3;1-8H,9H2;1-3H,(H,10,11)
InChIKeyOYZWARMLAUETMP-UHFFFAOYSA-N
XLogP7.81
TPSA198.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 170852099) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is OYZWARMLAUETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.C15H10N2O2.C9H4O5/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-8H,1-2H3;1-8H,9H2;1-3H,(H,10,11).
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 706.67 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 170852099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).