2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide

C24H18ClN5O6 — CID 141423379

About 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide (PubChem CID 141423379) has the molecular formula C24H18ClN5O6 and a molecular weight of 507.89 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide
• PubChem CID: 141423379
• Molecular Formula: C24H18ClN5O6
• Molecular Weight: 507.89 g/mol
• Exact Mass: 507.09
• IUPAC Name: 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide
• SMILES: CCN(C(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)c1ccc([N+](=O)[O-])c(C#N)n1
• InChI: InChI=1S/C24H18ClN5O6/c1-3-29(22-11-10-20(30(32)33)19(13-26)27-22)23(31)14(2)34-16-5-7-17(8-6-16)35-24-28-18-9-4-15(25)12-21(18)36-24/h4-12,14H,3H2,1-2H3
• InChIKey: UQPWKDLLJXKNCV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 144.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide?

The IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide (CID 141423379) is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide.

What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide?

The canonical SMILES for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide is CCN(C(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)c1ccc([N+](=O)[O-])c(C#N)n1.

What is the InChIKey of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide?

The InChIKey is UQPWKDLLJXKNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O6/c1-3-29(22-11-10-20(30(32)33)19(13-26)27-22)23(31)14(2)34-16-5-7-17(8-6-16)35-24-28-18-9-4-15(25)12-21(18)36-24/h4-12,14H,3H2,1-2H3.

What are the key properties of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide?

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide has a molecular weight of 507.89 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide is sourced from PubChem (CID 141423379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).