5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide

C26H20BrN3O3 — CID 23733323

About 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide

5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide (PubChem CID 23733323) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide
• PubChem CID: 23733323
• Molecular Formula: C26H20BrN3O3
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.07
• IUPAC Name: 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide
• SMILES: CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1
• InChI: InChI=1S/C26H20BrN3O3/c1-30(2)20-10-5-17(6-11-20)26-29-21-15-19(9-12-23(21)33-26)28-25(31)24-14-13-22(32-24)16-3-7-18(27)8-4-16/h3-15H,1-2H3,(H,28,31)
• InChIKey: KWVXOLXGUVWPGP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 71.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide (CID 23733323) is 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide is CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1.

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

The InChIKey is KWVXOLXGUVWPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c1-30(2)20-10-5-17(6-11-20)26-29-21-15-19(9-12-23(21)33-26)28-25(31)24-14-13-22(32-24)16-3-7-18(27)8-4-16/h3-15H,1-2H3,(H,28,31).

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

5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide has a molecular weight of 502.37 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 23733323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).