1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one

C21H17N3O3 — CID 102532112

IUPAC1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-16(14-24-21-9-5-4-8-20(21)22-23-24)15-26-17-10-12-19(13-11-17)27-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyUEDBUIUTAOFYCS-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.87
Rot. Bonds7

About 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one

1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one (PubChem CID 102532112) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
PubChem CID102532112
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-16(14-24-21-9-5-4-8-20(21)22-23-24)15-26-17-10-12-19(13-11-17)27-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyUEDBUIUTAOFYCS-UHFFFAOYSA-N
XLogP3.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one
CID 132819853
1-(phenoxymethyl)benzotriazole
CID 640750
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
CID 174374370
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 46461924
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one (CID 102532112) is 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one is O=C(COc1ccc(Oc2ccccc2)cc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The InChIKey is UEDBUIUTAOFYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-16(14-24-21-9-5-4-8-20(21)22-23-24)15-26-17-10-12-19(13-11-17)27-18-6-2-1-3-7-18/h1-13H,14-15H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one has a molecular weight of 359.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one is sourced from PubChem (CID 102532112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).