2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C22H18Cl2N4O6 — CID 126171343

About 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126171343) has the molecular formula C22H18Cl2N4O6 and a molecular weight of 505.31 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 126171343
• Molecular Formula: C22H18Cl2N4O6
• Molecular Weight: 505.31 g/mol
• Exact Mass: 504.06
• IUPAC Name: 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: Cc1c(-c2ccc(/C=N\NC(=O)CNC(=O)COc3ccc(Cl)cc3Cl)o2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H18Cl2N4O6/c1-13-16(3-2-4-18(13)28(31)32)19-8-6-15(34-19)10-26-27-21(29)11-25-22(30)12-33-20-7-5-14(23)9-17(20)24/h2-10H,11-12H2,1H3,(H,25,30)(H,27,29)/b26-10-
• InChIKey: RWRPSDQQAXENRA-KALUYTGESA-N
• XLogP: 4.12
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.31
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126171343) is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1c(-c2ccc(/C=N\NC(=O)CNC(=O)COc3ccc(Cl)cc3Cl)o2)cccc1[N+](=O)[O-].

What is the InChIKey of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is RWRPSDQQAXENRA-KALUYTGESA-N. The full InChI is InChI=1S/C22H18Cl2N4O6/c1-13-16(3-2-4-18(13)28(31)32)19-8-6-15(34-19)10-26-27-21(29)11-25-22(30)12-33-20-7-5-14(23)9-17(20)24/h2-10H,11-12H2,1H3,(H,25,30)(H,27,29)/b26-10-.

What are the key properties of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 505.31 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126171343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).