5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide

C24H21BrN2O3 — CID 3966966

About 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide (PubChem CID 3966966) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 3966966
• Molecular Formula: C24H21BrN2O3
• Molecular Weight: 465.35 g/mol
• Exact Mass: 464.07
• IUPAC Name: 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
• SMILES: CCc1ccc2oc(-c3cccc(NC(=O)c4cc(Br)cc(C)c4OC)c3)nc2c1
• InChI: InChI=1S/C24H21BrN2O3/c1-4-15-8-9-21-20(11-15)27-24(30-21)16-6-5-7-18(12-16)26-23(28)19-13-17(25)10-14(2)22(19)29-3/h5-13H,4H2,1-3H3,(H,26,28)
• InChIKey: TVSODFDNTQFKNJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide (CID 3966966) is 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide is CCc1ccc2oc(-c3cccc(NC(=O)c4cc(Br)cc(C)c4OC)c3)nc2c1.

What is the InChIKey of 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?

The InChIKey is TVSODFDNTQFKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-4-15-8-9-21-20(11-15)27-24(30-21)16-6-5-7-18(12-16)26-23(28)19-13-17(25)10-14(2)22(19)29-3/h5-13H,4H2,1-3H3,(H,26,28).

What are the key properties of 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?

5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide has a molecular weight of 465.35 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).