[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C16H11Cl2N3O3 — CID 1139588

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O3/c17-11-6-5-10(7-12(11)18)15(22)9-24-16(23)8-21-14-4-2-1-3-13(14)19-20-21/h1-7H,8-9H2
InChIKeyWVNMNGAZVHJAKQ-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.16
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 1139588) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID1139588
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O3/c17-11-6-5-10(7-12(11)18)15(22)9-24-16(23)8-21-14-4-2-1-3-13(14)19-20-21/h1-7H,8-9H2
InChIKeyWVNMNGAZVHJAKQ-UHFFFAOYSA-N
XLogP3.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate 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

[2-(4-Fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
CID 3132192
2-(4-fluorophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
CID 951091
Benzotriazol-1-yl-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 802044
Benzotriazol-1-yl-acetic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
CID 802047
2-(Benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 60747003
1-(3,4-Dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
CID 155535829
2-(Benzotriazol-1-yl)-1-(2,3-dichlorophenyl)ethanone
CID 155540166
2-(1H-1,2,3-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl 2-chlorobenzoate
CID 139072465
2-(3,4-dichlorophenyl)-2-oxoethyl 3-(1H-1,2,3-benzotriazol-1-yl)propanoate
CID 1139592
2-(Benzotriazol-1-yl)-2-methoxy-1-phenylethanone
CID 3528074
[3-(Benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 91054073
2-Chloro-benzoic acid 1-benzotriazol-1-ylmethyl-2-oxo-2-p-tolyl-ethyl ester
CID 129713051

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 1139588) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is WVNMNGAZVHJAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c17-11-6-5-10(7-12(11)18)15(22)9-24-16(23)8-21-14-4-2-1-3-13(14)19-20-21/h1-7H,8-9H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 364.19 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 1139588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).