6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C27H23Br3N4O5 — CID 126284899

About 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126284899) has the molecular formula C27H23Br3N4O5 and a molecular weight of 723.22 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126284899
• Molecular Formula: C27H23Br3N4O5
• Molecular Weight: 723.22 g/mol
• Exact Mass: 719.92
• IUPAC Name: 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23Br3N4O5/c1-27(2,3)26-32-20-9-8-17(28)12-19(20)25(35)33(26)31-13-16-11-21(38-4)24(23(30)22(16)29)39-14-15-6-5-7-18(10-15)34(36)37/h5-13H,14H2,1-4H3
• InChIKey: GPJAJJJROUNPAV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	7.36
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-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126284899) is 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is GPJAJJJROUNPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br3N4O5/c1-27(2,3)26-32-20-9-8-17(28)12-19(20)25(35)33(26)31-13-16-11-21(38-4)24(23(30)22(16)29)39-14-15-6-5-7-18(10-15)34(36)37/h5-13H,14H2,1-4H3.

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

6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 723.22 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).