4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol

C28H20ClN3O4 — CID 4015317

About 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol

4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol (PubChem CID 4015317) has the molecular formula C28H20ClN3O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
• PubChem CID: 4015317
• Molecular Formula: C28H20ClN3O4
• Molecular Weight: 497.94 g/mol
• Exact Mass: 497.11
• IUPAC Name: 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
• SMILES: Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C28H20ClN3O4/c1-17-7-8-20(28-31-24-15-22(29)9-10-26(24)36-28)14-23(17)30-16-21-12-19(11-18-5-3-2-4-6-18)13-25(27(21)33)32(34)35/h2-10,12-16,33H,11H2,1H3/b30-16+
• InChIKey: JYAFRWWUHNBUGW-OKCVXOCRSA-N
• XLogP: 7.41
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.94
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
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 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol?

The IUPAC name of 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol (CID 4015317) is 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol.

What is the SMILES notation for 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol?

The canonical SMILES for 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O.

What is the InChIKey of 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol?

The InChIKey is JYAFRWWUHNBUGW-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H20ClN3O4/c1-17-7-8-20(28-31-24-15-22(29)9-10-26(24)36-28)14-23(17)30-16-21-12-19(11-18-5-3-2-4-6-18)13-25(27(21)33)32(34)35/h2-10,12-16,33H,11H2,1H3/b30-16+.

What are the key properties of 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol?

4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol has a molecular weight of 497.94 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 4015317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).