3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

C23H18Br2N2O4 — CID 3995932

About 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (PubChem CID 3995932) has the molecular formula C23H18Br2N2O4 and a molecular weight of 546.22 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• PubChem CID: 3995932
• Molecular Formula: C23H18Br2N2O4
• Molecular Weight: 546.22 g/mol
• Exact Mass: 543.96
• IUPAC Name: 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• SMILES: COc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(Br)cc(Br)c4OC)c3)nc2c1
• InChI: InChI=1S/C23H18Br2N2O4/c1-12-4-5-13(23-27-19-11-15(29-2)6-7-20(19)31-23)8-18(12)26-22(28)16-9-14(24)10-17(25)21(16)30-3/h4-11H,1-3H3,(H,26,28)
• InChIKey: IKWFBTQICKYGLB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.22
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The IUPAC name of 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (CID 3995932) is 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

What is the SMILES notation for 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The canonical SMILES for 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is COc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(Br)cc(Br)c4OC)c3)nc2c1.

What is the InChIKey of 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The InChIKey is IKWFBTQICKYGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2O4/c1-12-4-5-13(23-27-19-11-15(29-2)6-7-20(19)31-23)8-18(12)26-22(28)16-9-14(24)10-17(25)21(16)30-3/h4-11H,1-3H3,(H,26,28).

What are the key properties of 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide has a molecular weight of 546.22 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is sourced from PubChem (CID 3995932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).