4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid

C28H33NO7 — CID 10553286

About 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid

4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid (PubChem CID 10553286) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid
• PubChem CID: 10553286
• Molecular Formula: C28H33NO7
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid
• SMILES: CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCCC(=O)O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H33NO7/c1-27(2,3)23(32)18-9-13-20(14-10-18)25(29-35-17-7-8-22(30)31)36-26(34)21-15-11-19(12-16-21)24(33)28(4,5)6/h9-16H,7-8,17H2,1-6H3,(H,30,31)/b29-25-
• InChIKey: PYYOSDCPQKTCBD-GNVQSUKOSA-N
• XLogP: 5.54
• TPSA: 119.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid?

The IUPAC name of 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid (CID 10553286) is 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid.

What is the SMILES notation for 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid?

The canonical SMILES for 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid is CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCCC(=O)O)c2ccc(C(=O)C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid?

The InChIKey is PYYOSDCPQKTCBD-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H33NO7/c1-27(2,3)23(32)18-9-13-20(14-10-18)25(29-35-17-7-8-22(30)31)36-26(34)21-15-11-19(12-16-21)24(33)28(4,5)6/h9-16H,7-8,17H2,1-6H3,(H,30,31)/b29-25-.

What are the key properties of 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid?

4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid has a molecular weight of 495.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[[4-(2,2-dimethylpropanoyl)benzoyl]oxy-[4-(2,2-dimethylpropanoyl)phenyl]methylidene]amino]oxybutanoic acid is sourced from PubChem (CID 10553286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).