2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide

C25H25ClN4O2 — CID 17220518

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1
InChIInChI=1S/C25H25ClN4O2/c1-5-18-6-8-19(9-7-18)30-28-22-12-16(3)21(13-23(22)29-30)27-24(31)14-32-25-17(4)10-15(2)11-20(25)26/h6-13H,5,14H2,1-4H3,(H,27,31)
InChIKeyUYAAMKNCDNBCPI-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.58
Rot. Bonds6

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 17220518) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide
PubChem CID17220518
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1
InChIInChI=1S/C25H25ClN4O2/c1-5-18-6-8-19(9-7-18)30-28-22-12-16(3)21(13-23(22)29-30)27-24(31)14-32-25-17(4)10-15(2)11-20(25)26/h6-13H,5,14H2,1-4H3,(H,27,31)
InChIKeyUYAAMKNCDNBCPI-UHFFFAOYSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide (CID 17220518) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide is CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The InChIKey is UYAAMKNCDNBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-5-18-6-8-19(9-7-18)30-28-22-12-16(3)21(13-23(22)29-30)27-24(31)14-32-25-17(4)10-15(2)11-20(25)26/h6-13H,5,14H2,1-4H3,(H,27,31).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide?
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 17220518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).