2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide

C27H22N4O6 — CID 4533523

About 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide (PubChem CID 4533523) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
• PubChem CID: 4533523
• Molecular Formula: C27H22N4O6
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.15
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
• SMILES: CC(C)CC(C(=O)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H22N4O6/c1-15(2)13-22(30-26(33)17-7-3-4-8-18(17)27(30)34)24(32)28-20-10-6-5-9-19(20)25-29-21-12-11-16(31(35)36)14-23(21)37-25/h3-12,14-15,22H,13H2,1-2H3,(H,28,32)
• InChIKey: URGJBQCMFMPFKK-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 135.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.05
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide (CID 4533523) is 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide is CC(C)CC(C(=O)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide?

The InChIKey is URGJBQCMFMPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-15(2)13-22(30-26(33)17-7-3-4-8-18(17)27(30)34)24(32)28-20-10-6-5-9-19(20)25-29-21-12-11-16(31(35)36)14-23(21)37-25/h3-12,14-15,22H,13H2,1-2H3,(H,28,32).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide?

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide has a molecular weight of 498.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide is sourced from PubChem (CID 4533523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).