2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide

C18H23Cl2N3O3 — CID 46943265

IUPAC2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1)CC(C)(C)C
InChIInChI=1S/C18H23Cl2N3O3/c1-11(9-18(2,3)4)7-16-22-23-17(26-16)21-15(24)10-25-14-6-5-12(19)8-13(14)20/h5-6,8,11H,7,9-10H2,1-4H3,(H,21,23,24)
InChIKeyJAVBSQZHTPTXJH-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.01
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide

2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 46943265) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID46943265
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1)CC(C)(C)C
InChIInChI=1S/C18H23Cl2N3O3/c1-11(9-18(2,3)4)7-16-22-23-17(26-16)21-15(24)10-25-14-6-5-12(19)8-13(14)20/h5-6,8,11H,7,9-10H2,1-4H3,(H,21,23,24)
InChIKeyJAVBSQZHTPTXJH-UHFFFAOYSA-N
XLogP5.01
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide (CID 46943265) is 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide is CC(Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1)CC(C)(C)C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is JAVBSQZHTPTXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O3/c1-11(9-18(2,3)4)7-16-22-23-17(26-16)21-15(24)10-25-14-6-5-12(19)8-13(14)20/h5-6,8,11H,7,9-10H2,1-4H3,(H,21,23,24).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide?
2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 400.31 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 46943265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).