2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide

C25H22BrClN2O3 — CID 2067139

About 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide

2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide (PubChem CID 2067139) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide
• PubChem CID: 2067139
• Molecular Formula: C25H22BrClN2O3
• Molecular Weight: 513.82 g/mol
• Exact Mass: 512.05
• IUPAC Name: 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3)nc2c1
• InChI: InChI=1S/C25H22BrClN2O3/c1-3-15(2)16-5-11-23-22(12-16)29-25(32-23)17-4-10-20(27)21(13-17)28-24(30)14-31-19-8-6-18(26)7-9-19/h4-13,15H,3,14H2,1-2H3,(H,28,30)/t15-/m0/s1
• InChIKey: FBYKVEYASNDYTD-HNNXBMFYSA-N
• XLogP: 7.44
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.82
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide?

The IUPAC name of 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide (CID 2067139) is 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide.

What is the SMILES notation for 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide?

The canonical SMILES for 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide is CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3)nc2c1.

What is the InChIKey of 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide?

The InChIKey is FBYKVEYASNDYTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-3-15(2)16-5-11-23-22(12-16)29-25(32-23)17-4-10-20(27)21(13-17)28-24(30)14-31-19-8-6-18(26)7-9-19/h4-13,15H,3,14H2,1-2H3,(H,28,30)/t15-/m0/s1.

What are the key properties of 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide?

2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide has a molecular weight of 513.82 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 2067139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).