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

C22H23N3O4 — CID 25105676

IUPAC3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C22H23N3O4/c1-21(2)20(25-12-15(23-24-25)22(28)10-6-3-7-11-22)16-18(27)17(26)13-8-4-5-9-14(13)19(16)29-21/h4-5,8-9,12,20,28H,3,6-7,10-11H2,1-2H3
InChIKeyKHPUEYZUOUVPQB-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.96
Rot. Bonds2

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

3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 25105676) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID25105676
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C22H23N3O4/c1-21(2)20(25-12-15(23-24-25)22(28)10-6-3-7-11-22)16-18(27)17(26)13-8-4-5-9-14(13)19(16)29-21/h4-5,8-9,12,20,28H,3,6-7,10-11H2,1-2H3
InChIKeyKHPUEYZUOUVPQB-UHFFFAOYSA-N
XLogP2.96
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 25105676) is 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C2(O)CCCCC2)nn1.
What is the InChIKey of 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is KHPUEYZUOUVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-21(2)20(25-12-15(23-24-25)22(28)10-6-3-7-11-22)16-18(27)17(26)13-8-4-5-9-14(13)19(16)29-21/h4-5,8-9,12,20,28H,3,6-7,10-11H2,1-2H3.
What are the key properties of 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 393.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 25105676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).