2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide

C22H15Br3N2O3 — CID 135765629

About 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide

2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide (PubChem CID 135765629) has the molecular formula C22H15Br3N2O3 and a molecular weight of 595.09 g/mol. Its IUPAC name is 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide
• PubChem CID: 135765629
• Molecular Formula: C22H15Br3N2O3
• Molecular Weight: 595.09 g/mol
• Exact Mass: 591.86
• IUPAC Name: 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=O)c4cc(Br)cc(Br)c4Br)ccc3O)nc2c1
• InChI: InChI=1S/C22H15Br3N2O3/c1-10-5-11(2)20-17(6-10)27-22(30-20)14-9-13(3-4-18(14)28)26-21(29)15-7-12(23)8-16(24)19(15)25/h3-9,28H,1-2H3,(H,26,29)
• InChIKey: AXDAPWLITBMPLJ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide?

The IUPAC name of 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide (CID 135765629) is 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide.

What is the SMILES notation for 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide?

The canonical SMILES for 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide is Cc1cc(C)c2oc(-c3cc(NC(=O)c4cc(Br)cc(Br)c4Br)ccc3O)nc2c1.

What is the InChIKey of 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide?

The InChIKey is AXDAPWLITBMPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br3N2O3/c1-10-5-11(2)20-17(6-10)27-22(30-20)14-9-13(3-4-18(14)28)26-21(29)15-7-12(23)8-16(24)19(15)25/h3-9,28H,1-2H3,(H,26,29).

What are the key properties of 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide?

2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide has a molecular weight of 595.09 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide is sourced from PubChem (CID 135765629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).