N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C26H18ClN3O5 — CID 21213274

About N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 21213274) has the molecular formula C26H18ClN3O5 and a molecular weight of 487.90 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
• PubChem CID: 21213274
• Molecular Formula: C26H18ClN3O5
• Molecular Weight: 487.90 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
• SMILES: Cc1cc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H18ClN3O5/c1-15-12-17(9-10-23(15)30(32)33)34-14-25(31)28-16-8-11-24-22(13-16)29-26(35-24)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-13H,14H2,1H3,(H,28,31)
• InChIKey: VIMBAFZHHTVMHJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.90
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?

The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 21213274) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

What is the SMILES notation for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?

The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?

The InChIKey is VIMBAFZHHTVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O5/c1-15-12-17(9-10-23(15)30(32)33)34-14-25(31)28-16-8-11-24-22(13-16)29-26(35-24)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-13H,14H2,1H3,(H,28,31).

What are the key properties of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 487.90 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 21213274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).