2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H17Br2ClN4O4 — CID 126371268

About 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126371268) has the molecular formula C22H17Br2ClN4O4 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126371268
• Molecular Formula: C22H17Br2ClN4O4
• Molecular Weight: 596.66 g/mol
• Exact Mass: 593.93
• IUPAC Name: 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CNc1ccc(Cl)cc1)N/N=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
• InChI: InChI=1S/C22H17Br2ClN4O4/c23-19-9-15(11-27-28-21(30)12-26-17-5-3-16(25)4-6-17)10-20(24)22(19)33-13-14-1-7-18(8-2-14)29(31)32/h1-11,26H,12-13H2,(H,28,30)/b27-11-
• InChIKey: WVFXBRSCEUGEOT-BCHBDCPOSA-N
• XLogP: 5.91
• TPSA: 105.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126371268) is 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccc(Cl)cc1)N/N=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.

What is the InChIKey of 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is WVFXBRSCEUGEOT-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H17Br2ClN4O4/c23-19-9-15(11-27-28-21(30)12-26-17-5-3-16(25)4-6-17)10-20(24)22(19)33-13-14-1-7-18(8-2-14)29(31)32/h1-11,26H,12-13H2,(H,28,30)/b27-11-.

What are the key properties of 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 596.66 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).