2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione

C22H17N3O3 — CID 25105621

IUPAC2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C22H17N3O3/c1-22(2)21(25-12-16(23-24-25)13-8-4-3-5-9-13)17-19(27)18(26)14-10-6-7-11-15(14)20(17)28-22/h3-12,21H,1-2H3
InChIKeyRUYXKPSHTCCWFE-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.47
Rot. Bonds2

About 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione

2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 25105621) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID25105621
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C22H17N3O3/c1-22(2)21(25-12-16(23-24-25)13-8-4-3-5-9-13)17-19(27)18(26)14-10-6-7-11-15(14)20(17)28-22/h3-12,21H,1-2H3
InChIKeyRUYXKPSHTCCWFE-UHFFFAOYSA-N
XLogP3.47
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione (CID 25105621) is 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1.
What is the InChIKey of 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is RUYXKPSHTCCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-22(2)21(25-12-16(23-24-25)13-8-4-3-5-9-13)17-19(27)18(26)14-10-6-7-11-15(14)20(17)28-22/h3-12,21H,1-2H3.
What are the key properties of 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione?
2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 371.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-phenyltriazol-1-yl)-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 25105621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).