2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C26H25ClN2O3 — CID 22782318

About 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 22782318) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• PubChem CID: 22782318
• Molecular Formula: C26H25ClN2O3
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• SMILES: CCC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1
• InChI: InChI=1S/C26H25ClN2O3/c1-4-17(3)18-6-9-20(10-7-18)31-15-25(30)28-23-14-19(8-11-21(23)27)26-29-22-12-5-16(2)13-24(22)32-26/h5-14,17H,4,15H2,1-3H3,(H,28,30)
• InChIKey: FGQPHAKHRFMUKW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 22782318) is 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is CCC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1.

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

The InChIKey is FGQPHAKHRFMUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-4-17(3)18-6-9-20(10-7-18)31-15-25(30)28-23-14-19(8-11-21(23)27)26-29-22-12-5-16(2)13-24(22)32-26/h5-14,17H,4,15H2,1-3H3,(H,28,30).

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

2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 22782318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).