2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C28H25ClN2O4 — CID 94847908

About 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 94847908) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 94847908
• Molecular Formula: C28H25ClN2O4
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H25ClN2O4/c1-2-33-27-16-20(17-30-31-28(32)19-34-24-13-11-23(29)12-14-24)10-15-26(27)35-18-22-8-5-7-21-6-3-4-9-25(21)22/h3-17H,2,18-19H2,1H3,(H,31,32)/b30-17-
• InChIKey: ZYYKMHHVFXLUAL-LQNQUEJISA-N
• XLogP: 6.00
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 94847908) is 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is ZYYKMHHVFXLUAL-LQNQUEJISA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-2-33-27-16-20(17-30-31-28(32)19-34-24-13-11-23(29)12-14-24)10-15-26(27)35-18-22-8-5-7-21-6-3-4-9-25(21)22/h3-17H,2,18-19H2,1H3,(H,31,32)/b30-17-.

What are the key properties of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 488.97 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 94847908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).