N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C30H19Br2Cl2N3O2 — CID 126043013

About N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126043013) has the molecular formula C30H19Br2Cl2N3O2 and a molecular weight of 684.22 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126043013
• Molecular Formula: C30H19Br2Cl2N3O2
• Molecular Weight: 684.22 g/mol
• Exact Mass: 680.92
• IUPAC Name: N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: O=C(N/N=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C30H19Br2Cl2N3O2/c31-21-13-20(29(24(32)14-21)39-17-18-10-11-25(33)26(34)12-18)16-35-37-30(38)23-15-28(19-6-2-1-3-7-19)36-27-9-5-4-8-22(23)27/h1-16H,17H2,(H,37,38)/b35-16-
• InChIKey: RUWMFZDAVLXJTN-NKHVPTTDSA-N
• XLogP: 9.08
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.22
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126043013) is N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The InChIKey is RUWMFZDAVLXJTN-NKHVPTTDSA-N. The full InChI is InChI=1S/C30H19Br2Cl2N3O2/c31-21-13-20(29(24(32)14-21)39-17-18-10-11-25(33)26(34)12-18)16-35-37-30(38)23-15-28(19-6-2-1-3-7-19)36-27-9-5-4-8-22(23)27/h1-16H,17H2,(H,37,38)/b35-16-.

What are the key properties of N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 684.22 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126043013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).