5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide

C25H23BrN2O3 — CID 3510723

About 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide (PubChem CID 3510723) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 3510723
• Molecular Formula: C25H23BrN2O3
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.09
• IUPAC Name: 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C
• InChI: InChI=1S/C25H23BrN2O3/c1-13-8-15(3)23-21(9-13)28-25(31-23)17-7-6-14(2)20(11-17)27-24(29)19-12-18(26)10-16(4)22(19)30-5/h6-12H,1-5H3,(H,27,29)
• InChIKey: MSDDHVNRIMJYLZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide (CID 3510723) is 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C.

What is the InChIKey of 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide?

The InChIKey is MSDDHVNRIMJYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-13-8-15(3)23-21(9-13)28-25(31-23)17-7-6-14(2)20(11-17)27-24(29)19-12-18(26)10-16(4)22(19)30-5/h6-12H,1-5H3,(H,27,29).

What are the key properties of 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide?

5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide has a molecular weight of 479.37 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3510723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).