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

C29H26BrClN4O5 — CID 126327403

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

6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126327403) has the molecular formula C29H26BrClN4O5 and a molecular weight of 625.91 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126327403
• Molecular Formula: C29H26BrClN4O5
• Molecular Weight: 625.91 g/mol
• Exact Mass: 624.08
• IUPAC Name: 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H26BrClN4O5/c1-39-26-15-22(31)13-20(27(26)40-17-18-6-5-9-23(12-18)35(37)38)16-32-34-28(19-7-3-2-4-8-19)33-25-11-10-21(30)14-24(25)29(34)36/h5-6,9-16,19H,2-4,7-8,17H2,1H3
• InChIKey: FELQLJIUAIYZHF-UHFFFAOYSA-N
• XLogP: 7.24
• 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	625.91
LogP ≤ 5	7.24
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-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126327403) is 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is FELQLJIUAIYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN4O5/c1-39-26-15-22(31)13-20(27(26)40-17-18-6-5-9-23(12-18)35(37)38)16-32-34-28(19-7-3-2-4-8-19)33-25-11-10-21(30)14-24(25)29(34)36/h5-6,9-16,19H,2-4,7-8,17H2,1H3.

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

6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 625.91 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126327403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).