2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol

C23H18ClN3O5 — CID 3098656

About 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol

2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol (PubChem CID 3098656) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol
• PubChem CID: 3098656
• Molecular Formula: C23H18ClN3O5
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.09
• IUPAC Name: 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol
• SMILES: CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1O
• InChI: InChI=1S/C23H18ClN3O5/c1-3-31-21-11-16(27(29)30)9-15(22(21)28)12-25-18-10-14(5-6-17(18)24)23-26-19-8-13(2)4-7-20(19)32-23/h4-12,28H,3H2,1-2H3/b25-12+
• InChIKey: NALGWGWJWXRGIY-BRJLIKDPSA-N
• XLogP: 6.22
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol?

The IUPAC name of 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol (CID 3098656) is 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol.

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

The canonical SMILES for 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol is CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1O.

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

The InChIKey is NALGWGWJWXRGIY-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-3-31-21-11-16(27(29)30)9-15(22(21)28)12-25-18-10-14(5-6-17(18)24)23-26-19-8-13(2)4-7-20(19)32-23/h4-12,28H,3H2,1-2H3/b25-12+.

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

2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol has a molecular weight of 451.87 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol is sourced from PubChem (CID 3098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).