N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C23H18ClN3O6 — CID 24529865

About N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 24529865) has the molecular formula C23H18ClN3O6 and a molecular weight of 467.87 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
• PubChem CID: 24529865
• Molecular Formula: C23H18ClN3O6
• Molecular Weight: 467.87 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
• SMILES: O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Oc2ccccc2Cl)cc1
• InChI: InChI=1S/C23H18ClN3O6/c24-18-4-1-2-5-20(18)32-17-10-7-15(8-11-17)25-22(28)6-3-13-26-19-12-9-16(27(30)31)14-21(19)33-23(26)29/h1-2,4-5,7-12,14H,3,6,13H2,(H,25,28)
• InChIKey: GHAJIJJKAXIWIR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 116.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.87
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 24529865) is N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Oc2ccccc2Cl)cc1.

What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The InChIKey is GHAJIJJKAXIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6/c24-18-4-1-2-5-20(18)32-17-10-7-15(8-11-17)25-22(28)6-3-13-26-19-12-9-16(27(30)31)14-21(19)33-23(26)29/h1-2,4-5,7-12,14H,3,6,13H2,(H,25,28).

What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 467.87 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 24529865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).