3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one

C22H19N3O2 — CID 134155970

IUPAC3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one
SMILESCC(C(=O)COc1ccc(-c2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C22H19N3O2/c1-16(25-21-10-6-5-9-20(21)23-24-25)22(26)15-27-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyKKLACMBYUVPIBV-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.31
Rot. Bonds6

About 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one

3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one (PubChem CID 134155970) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one
PubChem CID134155970
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one
SMILESCC(C(=O)COc1ccc(-c2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C22H19N3O2/c1-16(25-21-10-6-5-9-20(21)23-24-25)22(26)15-27-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyKKLACMBYUVPIBV-UHFFFAOYSA-N
XLogP4.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one (CID 134155970) is 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one is CC(C(=O)COc1ccc(-c2ccccc2)cc1)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one?
The InChIKey is KKLACMBYUVPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16(25-21-10-6-5-9-20(21)23-24-25)22(26)15-27-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one?
3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one has a molecular weight of 357.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one is sourced from PubChem (CID 134155970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).