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

C22H19N3O2 — CID 132819854

IUPAC1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H19N3O2/c1-16(22(26)15-25-21-10-6-5-9-20(21)23-24-25)27-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyGGXOUHDIKLIMQO-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.13
Rot. Bonds6

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

1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one (PubChem CID 132819854) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one
PubChem CID132819854
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H19N3O2/c1-16(22(26)15-25-21-10-6-5-9-20(21)23-24-25)27-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyGGXOUHDIKLIMQO-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one (CID 132819854) is 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one?
The InChIKey is GGXOUHDIKLIMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16(22(26)15-25-21-10-6-5-9-20(21)23-24-25)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 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one?
1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one has a molecular weight of 357.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one is sourced from PubChem (CID 132819854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).