3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

C23H16BrN3O4 — CID 4209525

About 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (PubChem CID 4209525) has the molecular formula C23H16BrN3O4 and a molecular weight of 478.30 g/mol. Its IUPAC name is 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
• PubChem CID: 4209525
• Molecular Formula: C23H16BrN3O4
• Molecular Weight: 478.30 g/mol
• Exact Mass: 477.03
• IUPAC Name: 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
• SMILES: COc1cccc(-c2nc3cc(/N=C/C=Cc4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)c1
• InChI: InChI=1S/C23H16BrN3O4/c1-30-18-6-2-5-16(13-18)23-26-20-14-17(8-10-22(20)31-23)25-11-3-4-15-7-9-19(24)21(12-15)27(28)29/h2-14H,1H3/b4-3?,25-11+
• InChIKey: YKUOCMCWQJYPNN-MSWDGAMASA-N
• XLogP: 6.59
• TPSA: 90.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.30
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?

The IUPAC name of 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (CID 4209525) is 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

What is the SMILES notation for 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?

The canonical SMILES for 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is COc1cccc(-c2nc3cc(/N=C/C=Cc4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)c1.

What is the InChIKey of 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?

The InChIKey is YKUOCMCWQJYPNN-MSWDGAMASA-N. The full InChI is InChI=1S/C23H16BrN3O4/c1-30-18-6-2-5-16(13-18)23-26-20-14-17(8-10-22(20)31-23)25-11-3-4-15-7-9-19(24)21(12-15)27(28)29/h2-14H,1H3/b4-3?,25-11+.

What are the key properties of 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?

3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine has a molecular weight of 478.30 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 4209525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).