(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate

C20H25N3O3 — CID 102561659

IUPAC(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCCc1nc(-c2ccc(C(=O)OC3C4CCCOC4C3(C)C)cc2)n[nH]1
InChIInChI=1S/C20H25N3O3/c1-4-15-21-18(23-22-15)12-7-9-13(10-8-12)19(24)26-17-14-6-5-11-25-16(14)20(17,2)3/h7-10,14,16-17H,4-6,11H2,1-3H3,(H,21,22,23)
InChIKeyRJUOIICXQLJOIM-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.39
Rot. Bonds4

About (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate

(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 102561659) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Name(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID102561659
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCCc1nc(-c2ccc(C(=O)OC3C4CCCOC4C3(C)C)cc2)n[nH]1
InChIInChI=1S/C20H25N3O3/c1-4-15-21-18(23-22-15)12-7-9-13(10-8-12)19(24)26-17-14-6-5-11-25-16(14)20(17,2)3/h7-10,14,16-17H,4-6,11H2,1-3H3,(H,21,22,23)
InChIKeyRJUOIICXQLJOIM-UHFFFAOYSA-N
XLogP3.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate (CID 102561659) is (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate is CCc1nc(-c2ccc(C(=O)OC3C4CCCOC4C3(C)C)cc2)n[nH]1.
What is the InChIKey of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is RJUOIICXQLJOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-15-21-18(23-22-15)12-7-9-13(10-8-12)19(24)26-17-14-6-5-11-25-16(14)20(17,2)3/h7-10,14,16-17H,4-6,11H2,1-3H3,(H,21,22,23).
What are the key properties of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate?
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 102561659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).