6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C28H25Br2ClN4O5 — CID 126304218

About 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126304218) has the molecular formula C28H25Br2ClN4O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126304218
• Molecular Formula: C28H25Br2ClN4O5
• Molecular Weight: 692.79 g/mol
• Exact Mass: 689.99
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H25Br2ClN4O5/c1-5-39-22-12-17(23(30)24(31)25(22)40-15-16-6-9-19(10-7-16)35(37)38)14-32-34-26(36)20-13-18(29)8-11-21(20)33-27(34)28(2,3)4/h6-14H,5,15H2,1-4H3
• InChIKey: VUEKBALXKRTOGG-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	7.64
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-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126304218) is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The InChIKey is VUEKBALXKRTOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2ClN4O5/c1-5-39-22-12-17(23(30)24(31)25(22)40-15-16-6-9-19(10-7-16)35(37)38)14-32-34-26(36)20-13-18(29)8-11-21(20)33-27(34)28(2,3)4/h6-14H,5,15H2,1-4H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 692.79 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126304218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).