N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C34H23BrClN3O2 — CID 126036718

About N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126036718) has the molecular formula C34H23BrClN3O2 and a molecular weight of 620.93 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126036718
• Molecular Formula: C34H23BrClN3O2
• Molecular Weight: 620.93 g/mol
• Exact Mass: 619.07
• IUPAC Name: N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: O=C(N/N=C\c1cc(Cl)cc(Br)c1OCc1cccc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C34H23BrClN3O2/c35-30-18-26(36)17-25(33(30)41-21-24-13-8-12-22-9-4-5-14-27(22)24)20-37-39-34(40)29-19-32(23-10-2-1-3-11-23)38-31-16-7-6-15-28(29)31/h1-20H,21H2,(H,39,40)/b37-20-
• InChIKey: CVKDIOAYFOOPKJ-CLHYIUPASA-N
• XLogP: 8.81
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.93
LogP ≤ 5	8.81
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-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126036718) is N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C\c1cc(Cl)cc(Br)c1OCc1cccc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The InChIKey is CVKDIOAYFOOPKJ-CLHYIUPASA-N. The full InChI is InChI=1S/C34H23BrClN3O2/c35-30-18-26(36)17-25(33(30)41-21-24-13-8-12-22-9-4-5-14-27(22)24)20-37-39-34(40)29-19-32(23-10-2-1-3-11-23)38-31-16-7-6-15-28(29)31/h1-20H,21H2,(H,39,40)/b37-20-.

What are the key properties of N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 620.93 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126036718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).