2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C28H25Cl2N3O3 — CID 126006942

About 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126006942) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126006942
• Molecular Formula: C28H25Cl2N3O3
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)COc2ccccc2Cl)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H25Cl2N3O3/c1-19-15-22(16-31-32-28(34)18-36-27-6-4-3-5-26(27)30)20(2)33(19)24-11-13-25(14-12-24)35-17-21-7-9-23(29)10-8-21/h3-16H,17-18H2,1-2H3,(H,32,34)/b31-16-
• InChIKey: YNWKPJDJKMNDTH-ACXHZZMFSA-N
• XLogP: 6.51
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126006942) is 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)COc2ccccc2Cl)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is YNWKPJDJKMNDTH-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-19-15-22(16-31-32-28(34)18-36-27-6-4-3-5-26(27)30)20(2)33(19)24-11-13-25(14-12-24)35-17-21-7-9-23(29)10-8-21/h3-16H,17-18H2,1-2H3,(H,32,34)/b31-16-.

What are the key properties of 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 522.43 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126006942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).