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

C35H26BrN3O3 — CID 126054295

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

N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126054295) has the molecular formula C35H26BrN3O3 and a molecular weight of 616.52 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126054295
• Molecular Formula: C35H26BrN3O3
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.12
• IUPAC Name: N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: COc1cc(Br)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C35H26BrN3O3/c1-41-33-19-27(36)18-26(34(33)42-22-25-14-9-13-23-10-5-6-15-28(23)25)21-37-39-35(40)30-20-32(24-11-3-2-4-12-24)38-31-17-8-7-16-29(30)31/h2-21H,22H2,1H3,(H,39,40)/b37-21-
• InChIKey: VBYQTTHIYRCHPA-DBSPGSINSA-N
• XLogP: 8.17
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	8.17
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 N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126054295) is N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

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

The canonical SMILES for N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(Br)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1cccc2ccccc12.

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

The InChIKey is VBYQTTHIYRCHPA-DBSPGSINSA-N. The full InChI is InChI=1S/C35H26BrN3O3/c1-41-33-19-27(36)18-26(34(33)42-22-25-14-9-13-23-10-5-6-15-28(23)25)21-37-39-35(40)30-20-32(24-11-3-2-4-12-24)38-31-17-8-7-16-29(30)31/h2-21H,22H2,1H3,(H,39,40)/b37-21-.

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

N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 616.52 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126054295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).