1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one

C21H25N3O2 — CID 10665637

IUPAC1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)n2nnc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-15-10-11-16(2)19(14-15)26-13-7-12-21(3,4)20(25)24-18-9-6-5-8-17(18)22-23-24/h5-6,8-11,14H,7,12-13H2,1-4H3
InChIKeyIPMFAVVHTWJJFW-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.57
Rot. Bonds6

About 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one

1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one (PubChem CID 10665637) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
PubChem CID10665637
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)n2nnc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-15-10-11-16(2)19(14-15)26-13-7-12-21(3,4)20(25)24-18-9-6-5-8-17(18)22-23-24/h5-6,8-11,14H,7,12-13H2,1-4H3
InChIKeyIPMFAVVHTWJJFW-UHFFFAOYSA-N
XLogP4.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propan-2-ol
CID 19242272
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperidine-4-carbohydrazide
CID 54855365
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one (CID 10665637) is 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)n2nnc3ccccc32)c1.
What is the InChIKey of 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?
The InChIKey is IPMFAVVHTWJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-10-11-16(2)19(14-15)26-13-7-12-21(3,4)20(25)24-18-9-6-5-8-17(18)22-23-24/h5-6,8-11,14H,7,12-13H2,1-4H3.
What are the key properties of 1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?
1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.57, 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)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one is sourced from PubChem (CID 10665637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).