N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide

C21H14BrN3O6 — CID 3399143

About N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide

N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 3399143) has the molecular formula C21H14BrN3O6 and a molecular weight of 484.26 g/mol. Its IUPAC name is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
• PubChem CID: 3399143
• Molecular Formula: C21H14BrN3O6
• Molecular Weight: 484.26 g/mol
• Exact Mass: 483.01
• IUPAC Name: N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14BrN3O6/c1-30-19-6-3-11(9-16(19)25(28)29)20(27)23-13-4-7-18-15(10-13)24-21(31-18)12-2-5-17(26)14(22)8-12/h2-10,26H,1H3,(H,23,27)
• InChIKey: ZUBFVVNVFYRPMS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.26
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?

The IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 3399143) is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.

What is the SMILES notation for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?

The canonical SMILES for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?

The InChIKey is ZUBFVVNVFYRPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O6/c1-30-19-6-3-11(9-16(19)25(28)29)20(27)23-13-4-7-18-15(10-13)24-21(31-18)12-2-5-17(26)14(22)8-12/h2-10,26H,1H3,(H,23,27).

What are the key properties of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?

N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 484.26 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 3399143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).