4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one

C18H17N3O3 — CID 2087132

IUPAC4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H17N3O3/c1-13(22)14-8-10-15(11-9-14)24-12-4-7-18(23)21-17-6-3-2-5-16(17)19-20-21/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKeyWJJJLOWCFGQYSN-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.13
Rot. Bonds6

About 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one

4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one (PubChem CID 2087132) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
PubChem CID2087132
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H17N3O3/c1-13(22)14-8-10-15(11-9-14)24-12-4-7-18(23)21-17-6-3-2-5-16(17)19-20-21/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKeyWJJJLOWCFGQYSN-UHFFFAOYSA-N
XLogP3.13
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
1H-benzotriazol-1-yl(3,5-dimethoxyphenyl)methanone
CID 743712
Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
Benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 743877
1-Propanone, 1-[4-[3-(1H-1,2,3-benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]-
CID 5295166
Benzotriazol-1-yl-(2-methylfuran-3-yl)methanone
CID 898637
1-[4-[3-(Benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 2917526
Benzotriazol-1-yl-(4-hydroxyphenyl)methanone
CID 3708210
(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5766646
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599
1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 898930
2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one?
The IUPAC name of 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one (CID 2087132) is 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one?
The canonical SMILES for 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one is CC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one?
The InChIKey is WJJJLOWCFGQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13(22)14-8-10-15(11-9-14)24-12-4-7-18(23)21-17-6-3-2-5-16(17)19-20-21/h2-3,5-6,8-11H,4,7,12H2,1H3.
What are the key properties of 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one?
4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one is sourced from PubChem (CID 2087132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).