6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C28H27Br2N3O3 — CID 126332140

About 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126332140) has the molecular formula C28H27Br2N3O3 and a molecular weight of 613.35 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126332140
• Molecular Formula: C28H27Br2N3O3
• Molecular Weight: 613.35 g/mol
• Exact Mass: 611.04
• IUPAC Name: 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc(C)c2)c(OCC)c1
• InChI: InChI=1S/C28H27Br2N3O3/c1-4-7-26-32-24-11-10-21(29)15-22(24)28(34)33(26)31-16-20-13-23(30)27(25(14-20)35-5-2)36-17-19-9-6-8-18(3)12-19/h6,8-16H,4-5,7,17H2,1-3H3
• InChIKey: FISGCIKWUDNZOY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.35
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126332140) is 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc(C)c2)c(OCC)c1.

What is the InChIKey of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is FISGCIKWUDNZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2N3O3/c1-4-7-26-32-24-11-10-21(29)15-22(24)28(34)33(26)31-16-20-13-23(30)27(25(14-20)35-5-2)36-17-19-9-6-8-18(3)12-19/h6,8-16H,4-5,7,17H2,1-3H3.

What are the key properties of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 613.35 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126332140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).