4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide

C23H20ClN5O7 — CID 22904819

About 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide

4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide (PubChem CID 22904819) has the molecular formula C23H20ClN5O7 and a molecular weight of 513.89 g/mol. Its IUPAC name is 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide.

Molecular Properties

• Compound Name: 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide
• PubChem CID: 22904819
• Molecular Formula: C23H20ClN5O7
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.11
• IUPAC Name: 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide
• SMILES: CCN(OC)C(=O)C(C#N)C(=O)C(C)Oc1cc(Oc2cnc3cc(Cl)ccc3n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H20ClN5O7/c1-4-28(34-3)23(31)16(11-25)22(30)13(2)35-20-10-15(6-8-19(20)29(32)33)36-21-12-26-18-9-14(24)5-7-17(18)27-21/h5-10,12-13,16H,4H2,1-3H3
• InChIKey: RGTKDYGOLKMCMC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 157.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide?

The IUPAC name of 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide (CID 22904819) is 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide.

What is the SMILES notation for 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide?

The canonical SMILES for 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide is CCN(OC)C(=O)C(C#N)C(=O)C(C)Oc1cc(Oc2cnc3cc(Cl)ccc3n2)ccc1[N+](=O)[O-].

What is the InChIKey of 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide?

The InChIKey is RGTKDYGOLKMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O7/c1-4-28(34-3)23(31)16(11-25)22(30)13(2)35-20-10-15(6-8-19(20)29(32)33)36-21-12-26-18-9-14(24)5-7-17(18)27-21/h5-10,12-13,16H,4H2,1-3H3.

What are the key properties of 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide?

4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide has a molecular weight of 513.89 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide is sourced from PubChem (CID 22904819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).