2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone

C22H21N3O2 — CID 10737179

IUPAC2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone
SMILESCC(C)(C)c1coc(C(C(=O)c2ccccc2)n2nnc3ccccc32)c1
InChIInChI=1S/C22H21N3O2/c1-22(2,3)16-13-19(27-14-16)20(21(26)15-9-5-4-6-10-15)25-18-12-8-7-11-17(18)23-24-25/h4-14,20H,1-3H3
InChIKeyIENZOXJBOKZTPD-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.79
Rot. Bonds4

About 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone

2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone (PubChem CID 10737179) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone
PubChem CID10737179
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone
SMILESCC(C)(C)c1coc(C(C(=O)c2ccccc2)n2nnc3ccccc32)c1
InChIInChI=1S/C22H21N3O2/c1-22(2,3)16-13-19(27-14-16)20(21(26)15-9-5-4-6-10-15)25-18-12-8-7-11-17(18)23-24-25/h4-14,20H,1-3H3
InChIKeyIENZOXJBOKZTPD-UHFFFAOYSA-N
XLogP4.79
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone (CID 10737179) is 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone is CC(C)(C)c1coc(C(C(=O)c2ccccc2)n2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone?
The InChIKey is IENZOXJBOKZTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-22(2,3)16-13-19(27-14-16)20(21(26)15-9-5-4-6-10-15)25-18-12-8-7-11-17(18)23-24-25/h4-14,20H,1-3H3.
What are the key properties of 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone?
2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone has a molecular weight of 359.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-(4-tert-butylfuran-2-yl)-1-phenylethanone is sourced from PubChem (CID 10737179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).