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

C21H12ClF2N3O5 — CID 21214903

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

N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 21214903) has the molecular formula C21H12ClF2N3O5 and a molecular weight of 459.79 g/mol. Its IUPAC name is N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
• PubChem CID: 21214903
• Molecular Formula: C21H12ClF2N3O5
• Molecular Weight: 459.79 g/mol
• Exact Mass: 459.04
• IUPAC Name: N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
• InChI: InChI=1S/C21H12ClF2N3O5/c22-13-9-15(24)14(23)8-12(13)21-26-16-7-11(5-6-18(16)32-21)25-20(28)10-31-19-4-2-1-3-17(19)27(29)30/h1-9H,10H2,(H,25,28)
• InChIKey: RJZAHSDTIRZZOS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide?

The IUPAC name of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide (CID 21214903) is N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide.

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

The canonical SMILES for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1.

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

The InChIKey is RJZAHSDTIRZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O5/c22-13-9-15(24)14(23)8-12(13)21-26-16-7-11(5-6-18(16)32-21)25-20(28)10-31-19-4-2-1-3-17(19)27(29)30/h1-9H,10H2,(H,25,28).

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

N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 459.79 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 21214903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).