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

C17H13Cl2N3O3 — CID 1139592

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O3/c18-12-6-5-11(9-13(12)19)16(23)10-25-17(24)7-8-22-15-4-2-1-3-14(15)20-21-22/h1-6,9H,7-8,10H2
InChIKeyOJPLFKOXDYGJSC-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.55
Rot. Bonds6

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (PubChem CID 1139592) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
PubChem CID1139592
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O3/c18-12-6-5-11(9-13(12)19)16(23)10-25-17(24)7-8-22-15-4-2-1-3-14(15)20-21-22/h1-6,9H,7-8,10H2
InChIKeyOJPLFKOXDYGJSC-UHFFFAOYSA-N
XLogP3.55
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (CID 1139592) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate is O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The InChIKey is OJPLFKOXDYGJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c18-12-6-5-11(9-13(12)19)16(23)10-25-17(24)7-8-22-15-4-2-1-3-14(15)20-21-22/h1-6,9H,7-8,10H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate has a molecular weight of 378.22 g/mol, XLogP of 3.55, 6 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] 3-(benzotriazol-1-yl)propanoate is sourced from PubChem (CID 1139592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).