N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

C29H22BrN3O3 — CID 126023683

About N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126023683) has the molecular formula C29H22BrN3O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• PubChem CID: 126023683
• Molecular Formula: C29H22BrN3O3
• Molecular Weight: 540.42 g/mol
• Exact Mass: 539.08
• IUPAC Name: N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• SMILES: O=C(COc1cccc2cccnc12)N/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12
• InChI: InChI=1S/C29H22BrN3O3/c30-23-13-10-20(11-14-23)18-35-26-15-12-21-5-1-2-8-24(21)25(26)17-32-33-28(34)19-36-27-9-3-6-22-7-4-16-31-29(22)27/h1-17H,18-19H2,(H,33,34)/b32-17+
• InChIKey: FGSJMEZHAVPLMW-VTNSRFBWSA-N
• XLogP: 6.26
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	6.26
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-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The IUPAC name of N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126023683) is N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

What is the SMILES notation for N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The canonical SMILES for N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is O=C(COc1cccc2cccnc12)N/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12.

What is the InChIKey of N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The InChIKey is FGSJMEZHAVPLMW-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H22BrN3O3/c30-23-13-10-20(11-14-23)18-35-26-15-12-21-5-1-2-8-24(21)25(26)17-32-33-28(34)19-36-27-9-3-6-22-7-4-16-31-29(22)27/h1-17H,18-19H2,(H,33,34)/b32-17+.

What are the key properties of N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 540.42 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126023683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).