N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

C26H24Br2N2O3 — CID 4634186

About N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 4634186) has the molecular formula C26H24Br2N2O3 and a molecular weight of 572.30 g/mol. Its IUPAC name is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
• PubChem CID: 4634186
• Molecular Formula: C26H24Br2N2O3
• Molecular Weight: 572.30 g/mol
• Exact Mass: 570.02
• IUPAC Name: N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(NC(=O)COc4c(C)cc(Br)cc4Br)cc3)nc2c1
• InChI: InChI=1S/C26H24Br2N2O3/c1-4-15(2)18-7-10-23-22(12-18)30-26(33-23)17-5-8-20(9-6-17)29-24(31)14-32-25-16(3)11-19(27)13-21(25)28/h5-13,15H,4,14H2,1-3H3,(H,29,31)
• InChIKey: HNECBCHKPSEEHD-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.30
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?

The IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 4634186) is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

What is the SMILES notation for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?

The canonical SMILES for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)COc4c(C)cc(Br)cc4Br)cc3)nc2c1.

What is the InChIKey of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?

The InChIKey is HNECBCHKPSEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N2O3/c1-4-15(2)18-7-10-23-22(12-18)30-26(33-23)17-5-8-20(9-6-17)29-24(31)14-32-25-16(3)11-19(27)13-21(25)28/h5-13,15H,4,14H2,1-3H3,(H,29,31).

What are the key properties of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 572.30 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 4634186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).