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

C32H20N2O11 — CID 170852107

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

benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 170852107) has the molecular formula C32H20N2O11 and a molecular weight of 608.52 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

• Compound Name: benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
• PubChem CID: 170852107
• Molecular Formula: C32H20N2O11
• Molecular Weight: 608.52 g/mol
• Exact Mass: 608.11
• IUPAC Name: benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
• SMILES: O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
• InChI: InChI=1S/C15H10N2O2.C9H4O5.C8H6O4/c18-10-16-14-5-1-12(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;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,9H2;1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12)
• InChIKey: VHEYZOSMGUSXIX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 214.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?

The IUPAC name of benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 170852107) is benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

What is the SMILES notation for benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?

The canonical SMILES for benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.

What is the InChIKey of benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?

The InChIKey is VHEYZOSMGUSXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C9H4O5.C8H6O4/c18-10-16-14-5-1-12(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;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,9H2;1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12).

What are the key properties of benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?

benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 608.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 170852107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).