(2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C26H24BrN3O2 — CID 46107470

About (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 46107470) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 46107470
• Molecular Formula: C26H24BrN3O2
• Molecular Weight: 490.40 g/mol
• Exact Mass: 489.11
• IUPAC Name: (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CN(C)c1ccc(-c2ccc3oc(C4CCCN4C(=O)c4ccccc4Br)nc3c2)cc1
• InChI: InChI=1S/C26H24BrN3O2/c1-29(2)19-12-9-17(10-13-19)18-11-14-24-22(16-18)28-25(32-24)23-8-5-15-30(23)26(31)20-6-3-4-7-21(20)27/h3-4,6-7,9-14,16,23H,5,8,15H2,1-2H3
• InChIKey: KATPGBSQKRAOLS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 46107470) is (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is CN(C)c1ccc(-c2ccc3oc(C4CCCN4C(=O)c4ccccc4Br)nc3c2)cc1.

What is the InChIKey of (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is KATPGBSQKRAOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-29(2)19-12-9-17(10-13-19)18-11-14-24-22(16-18)28-25(32-24)23-8-5-15-30(23)26(31)20-6-3-4-7-21(20)27/h3-4,6-7,9-14,16,23H,5,8,15H2,1-2H3.

What are the key properties of (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

(2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 490.40 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46107470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).