[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C16H12ClN3O3 — CID 802047

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2
InChIKeyHUXKOWUGIRCTAT-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.51
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 802047) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID802047
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2
InChIKeyHUXKOWUGIRCTAT-UHFFFAOYSA-N
XLogP2.51
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 802047) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is HUXKOWUGIRCTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 329.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 802047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).