N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C27H25Cl3N2O3 — CID 17318765

About N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17318765) has the molecular formula C27H25Cl3N2O3 and a molecular weight of 531.87 g/mol. Its IUPAC name is N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
• PubChem CID: 17318765
• Molecular Formula: C27H25Cl3N2O3
• Molecular Weight: 531.87 g/mol
• Exact Mass: 530.09
• IUPAC Name: N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
• SMILES: Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl
• InChI: InChI=1S/C27H25Cl3N2O3/c1-13(2)17-8-9-21-20(10-17)32-27(35-21)18-7-6-14(3)19(11-18)31-22(33)12-34-26-24(29)15(4)23(28)16(5)25(26)30/h6-11,13H,12H2,1-5H3,(H,31,33)
• InChIKey: UJVFQYDQAQIBDG-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.87
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17318765) is N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl.

What is the InChIKey of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The InChIKey is UJVFQYDQAQIBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N2O3/c1-13(2)17-8-9-21-20(10-17)32-27(35-21)18-7-6-14(3)19(11-18)31-22(33)12-34-26-24(29)15(4)23(28)16(5)25(26)30/h6-11,13H,12H2,1-5H3,(H,31,33).

What are the key properties of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 531.87 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17318765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).