1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone

C16H14ClN3O3 — CID 26054847

IUPAC1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOn1nnc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN3O3/c1-11(21)13-4-2-3-5-16(13)22-8-9-23-20-15-10-12(17)6-7-14(15)18-19-20/h2-7,10H,8-9H2,1H3
InChIKeyKBUXGQGWIDZFBA-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.79
Rot. Bonds6

About 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone

1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone (PubChem CID 26054847) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone
PubChem CID26054847
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOn1nnc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN3O3/c1-11(21)13-4-2-3-5-16(13)22-8-9-23-20-15-10-12(17)6-7-14(15)18-19-20/h2-7,10H,8-9H2,1H3
InChIKeyKBUXGQGWIDZFBA-UHFFFAOYSA-N
XLogP2.79
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole
CID 17404182
1-[2-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]ethanone
CID 60628001
2-(6-chlorobenzotriazol-1-yl)oxy-N-(2-chlorophenyl)acetamide
CID 7696682
2-(6-chlorobenzotriazol-1-yl)oxy-N-propylacetamide
CID 7696914
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]-N-phenylbenzamide
CID 7697148
N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide
CID 7696545
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
6-chloro-1-[(3-chlorophenyl)methoxy]benzotriazole
CID 7696637
2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-fluorophenyl)acetamide
CID 2108008
1-[2-[2-(2,6-dibromophenoxy)ethoxy]phenyl]ethanone
CID 63565850
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone (CID 26054847) is 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCOn1nnc2ccc(Cl)cc21.
What is the InChIKey of 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone?
The InChIKey is KBUXGQGWIDZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-11(21)13-4-2-3-5-16(13)22-8-9-23-20-15-10-12(17)6-7-14(15)18-19-20/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone?
1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone has a molecular weight of 331.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone is sourced from PubChem (CID 26054847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).