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

C23H21N3O2 — CID 134144295

IUPAC1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C23H21N3O2/c1-2-23(22(27)16-26-21-11-7-6-10-20(21)24-25-26)28-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3
InChIKeyJDPCDRQVUIAHOG-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.53
Rot. Bonds7

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

1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one (PubChem CID 134144295) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one
PubChem CID134144295
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C23H21N3O2/c1-2-23(22(27)16-26-21-11-7-6-10-20(21)24-25-26)28-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3
InChIKeyJDPCDRQVUIAHOG-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.53
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)pentan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one (CID 134144295) is 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one is CCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one?
The InChIKey is JDPCDRQVUIAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-23(22(27)16-26-21-11-7-6-10-20(21)24-25-26)28-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one?
1-(benzotriazol-1-yl)-3-(4-phenylphenoxy)pentan-2-one has a molecular weight of 371.44 g/mol, XLogP of 4.53, 7 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)pentan-2-one is sourced from PubChem (CID 134144295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).