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

C29H27BrN4O5 — CID 126307932

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

3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126307932) has the molecular formula C29H27BrN4O5 and a molecular weight of 591.46 g/mol. Its IUPAC name is 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126307932
• Molecular Formula: C29H27BrN4O5
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.12
• IUPAC Name: 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27BrN4O5/c1-38-26-16-22(30)15-21(27(26)39-18-19-8-7-11-23(14-19)34(36)37)17-31-33-28(20-9-3-2-4-10-20)32-25-13-6-5-12-24(25)29(33)35/h5-8,11-17,20H,2-4,9-10,18H2,1H3
• InChIKey: CDFKGFVDRXFTJA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	6.58
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 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126307932) is 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is CDFKGFVDRXFTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O5/c1-38-26-16-22(30)15-21(27(26)39-18-19-8-7-11-23(14-19)34(36)37)17-31-33-28(20-9-3-2-4-10-20)32-25-13-6-5-12-24(25)29(33)35/h5-8,11-17,20H,2-4,9-10,18H2,1H3.

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

3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 591.46 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126307932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).