6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C24H17BrCl2N4O4 — CID 126292929

About 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126292929) has the molecular formula C24H17BrCl2N4O4 and a molecular weight of 576.23 g/mol. Its IUPAC name is 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126292929
• Molecular Formula: C24H17BrCl2N4O4
• Molecular Weight: 576.23 g/mol
• Exact Mass: 573.98
• IUPAC Name: 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
• InChI: InChI=1S/C24H17BrCl2N4O4/c1-2-22-29-21-7-6-16(25)11-18(21)24(32)30(22)28-12-15-9-19(26)23(20(27)10-15)35-13-14-4-3-5-17(8-14)31(33)34/h3-12H,2,13H2,1H3
• InChIKey: ZQXZRWXYLSTXPO-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.23
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126292929) is 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1.

What is the InChIKey of 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is ZQXZRWXYLSTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2N4O4/c1-2-22-29-21-7-6-16(25)11-18(21)24(32)30(22)28-12-15-9-19(26)23(20(27)10-15)35-13-14-4-3-5-17(8-14)31(33)34/h3-12H,2,13H2,1H3.

What are the key properties of 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 576.23 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126292929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).