N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C26H25Cl3N4O2 — CID 17318936

IUPACN-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3n2)cc1
InChIInChI=1S/C26H25Cl3N4O2/c1-4-5-6-17-7-10-19(11-8-17)33-31-20-12-9-18(13-21(20)32-33)30-22(34)14-35-26-24(28)15(2)23(27)16(3)25(26)29/h7-13H,4-6,14H2,1-3H3,(H,30,34)
InChIKeyXZNDHHVBGDAKAF-UHFFFAOYSA-N
MW531.87 g/mol
LogP7.36
Rot. Bonds8

About N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17318936) has the molecular formula C26H25Cl3N4O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17318936
Molecular FormulaC26H25Cl3N4O2
Molecular Weight531.87 g/mol
Exact Mass530.10
IUPAC NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3n2)cc1
InChIInChI=1S/C26H25Cl3N4O2/c1-4-5-6-17-7-10-19(11-8-17)33-31-20-12-9-18(13-21(20)32-33)30-22(34)14-35-26-24(28)15(2)23(27)16(3)25(26)29/h7-13H,4-6,14H2,1-3H3,(H,30,34)
InChIKeyXZNDHHVBGDAKAF-UHFFFAOYSA-N
XLogP7.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17318936) is N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is CCCCc1ccc(-n2nc3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is XZNDHHVBGDAKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3N4O2/c1-4-5-6-17-7-10-19(11-8-17)33-31-20-12-9-18(13-21(20)32-33)30-22(34)14-35-26-24(28)15(2)23(27)16(3)25(26)29/h7-13H,4-6,14H2,1-3H3,(H,30,34).
What are the key properties of N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 531.87 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17318936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).