6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C26H23BrN4O5 — CID 126305385

About 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126305385) has the molecular formula C26H23BrN4O5 and a molecular weight of 551.40 g/mol. Its IUPAC name is 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126305385
• Molecular Formula: C26H23BrN4O5
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.09
• IUPAC Name: 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23BrN4O5/c1-3-25-29-22-10-9-19(27)14-21(22)26(32)30(25)28-15-17-8-11-23(24(13-17)35-4-2)36-16-18-6-5-7-20(12-18)31(33)34/h5-15H,3-4,16H2,1-2H3
• InChIKey: RKZCSGOJFCVUAZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126305385) is 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is RKZCSGOJFCVUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O5/c1-3-25-29-22-10-9-19(27)14-21(22)26(32)30(25)28-15-17-8-11-23(24(13-17)35-4-2)36-16-18-6-5-7-20(12-18)31(33)34/h5-15H,3-4,16H2,1-2H3.

What are the key properties of 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 551.40 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126305385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).