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

C24H21N3O5 — CID 135840612

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

2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 135840612) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
• PubChem CID: 135840612
• Molecular Formula: C24H21N3O5
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.15
• IUPAC Name: 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
• SMILES: CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1O
• InChI: InChI=1S/C24H21N3O5/c1-3-15-5-10-21-20(11-15)26-24(32-21)16-6-8-18(9-7-16)25-14-17-12-19(27(29)30)13-22(23(17)28)31-4-2/h5-14,28H,3-4H2,1-2H3/b25-14+
• InChIKey: NQEHKMBZBBPDPZ-AFUMVMLFSA-N
• XLogP: 5.82
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	5.82
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-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?

The IUPAC name of 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (CID 135840612) is 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.

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

The canonical SMILES for 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1O.

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

The InChIKey is NQEHKMBZBBPDPZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-15-5-10-21-20(11-15)26-24(32-21)16-6-8-18(9-7-16)25-14-17-12-19(27(29)30)13-22(23(17)28)31-4-2/h5-14,28H,3-4H2,1-2H3/b25-14+.

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

2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 431.45 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135840612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).