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

C25H15Cl2N3O5 — CID 21213278

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

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide (PubChem CID 21213278) has the molecular formula C25H15Cl2N3O5 and a molecular weight of 508.32 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide
• PubChem CID: 21213278
• Molecular Formula: C25H15Cl2N3O5
• Molecular Weight: 508.32 g/mol
• Exact Mass: 507.04
• IUPAC Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1
• InChI: InChI=1S/C25H15Cl2N3O5/c26-19-6-2-3-16-17(19)4-1-5-18(16)25-29-21-11-14(7-10-23(21)35-25)28-24(31)13-34-15-8-9-20(27)22(12-15)30(32)33/h1-12H,13H2,(H,28,31)
• InChIKey: VLEJCNHXJDBNLT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.32
LogP ≤ 5	6.88
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-(4-chloro-3-nitrophenoxy)acetamide?

The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide (CID 21213278) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide.

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

The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide is O=C(COc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1.

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

The InChIKey is VLEJCNHXJDBNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N3O5/c26-19-6-2-3-16-17(19)4-1-5-18(16)25-29-21-11-14(7-10-23(21)35-25)28-24(31)13-34-15-8-9-20(27)22(12-15)30(32)33/h1-12H,13H2,(H,28,31).

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

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide has a molecular weight of 508.32 g/mol, XLogP of 6.88, 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-(4-chloro-3-nitrophenoxy)acetamide is sourced from PubChem (CID 21213278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).