4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide

C22H26BrN3O6 — CID 135804987

About 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide (PubChem CID 135804987) has the molecular formula C22H26BrN3O6 and a molecular weight of 508.37 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
• PubChem CID: 135804987
• Molecular Formula: C22H26BrN3O6
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
• SMILES: COc1cc(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C22H26BrN3O6/c1-22(2,3)15-7-8-18(16(23)12-15)32-9-5-6-20(27)25-24-13-14-10-17(26(29)30)21(28)19(11-14)31-4/h7-8,10-13,28H,5-6,9H2,1-4H3,(H,25,27)/b24-13+
• InChIKey: BVJHMOXDDVCBRZ-ZMOGYAJESA-N
• XLogP: 4.68
• TPSA: 123.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide?

The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide (CID 135804987) is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide.

What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide?

The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide is COc1cc(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc([N+](=O)[O-])c1O.

What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide?

The InChIKey is BVJHMOXDDVCBRZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H26BrN3O6/c1-22(2,3)15-7-8-18(16(23)12-15)32-9-5-6-20(27)25-24-13-14-10-17(26(29)30)21(28)19(11-14)31-4/h7-8,10-13,28H,5-6,9H2,1-4H3,(H,25,27)/b24-13+.

What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide?

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide has a molecular weight of 508.37 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 135804987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).