N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide

C24H18ClN3O4 — CID 1295866

About N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide (PubChem CID 1295866) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
• PubChem CID: 1295866
• Molecular Formula: C24H18ClN3O4
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c2)cc1Cl
• InChI: InChI=1S/C24H18ClN3O4/c1-16-5-8-20(13-23(16)25)27-24(29)15-32-22-4-2-3-17(12-22)11-19(14-26)18-6-9-21(10-7-18)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b19-11+
• InChIKey: GJMOGTYPMBTHAB-YBFXNURJSA-N
• XLogP: 5.64
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide (CID 1295866) is N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?

The InChIKey is GJMOGTYPMBTHAB-YBFXNURJSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-16-5-8-20(13-23(16)25)27-24(29)15-32-22-4-2-3-17(12-22)11-19(14-26)18-6-9-21(10-7-18)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b19-11+.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?

N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide has a molecular weight of 447.88 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 1295866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).