[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

C29H19Br2N3O3 — CID 126151305

About [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 126151305) has the molecular formula C29H19Br2N3O3 and a molecular weight of 617.30 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
• PubChem CID: 126151305
• Molecular Formula: C29H19Br2N3O3
• Molecular Weight: 617.30 g/mol
• Exact Mass: 614.98
• IUPAC Name: [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
• SMILES: Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C29H19Br2N3O3/c1-18-6-8-19(9-7-18)27-33-25-5-3-2-4-24(25)28(35)34(27)32-17-21-16-23(31)14-15-26(21)37-29(36)20-10-12-22(30)13-11-20/h2-17H,1H3
• InChIKey: QUNOJIIBSVUPTN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.30
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 126151305) is [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?

The InChIKey is QUNOJIIBSVUPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Br2N3O3/c1-18-6-8-19(9-7-18)27-33-25-5-3-2-4-24(25)28(35)34(27)32-17-21-16-23(31)14-15-26(21)37-29(36)20-10-12-22(30)13-11-20/h2-17H,1H3.

What are the key properties of [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 617.30 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126151305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).