[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate

C31H23Br2N3O6 — CID 126150158

About [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate

[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate (PubChem CID 126150158) has the molecular formula C31H23Br2N3O6 and a molecular weight of 693.35 g/mol. Its IUPAC name is [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
• PubChem CID: 126150158
• Molecular Formula: C31H23Br2N3O6
• Molecular Weight: 693.35 g/mol
• Exact Mass: 691.00
• IUPAC Name: [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
• SMILES: COc1cc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(Br)c2OC(=O)c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C31H23Br2N3O6/c1-39-25-14-19(15-26(40-2)28(25)41-3)29-35-24-12-8-7-11-22(24)30(37)36(29)34-17-20-13-21(32)16-23(33)27(20)42-31(38)18-9-5-4-6-10-18/h4-17H,1-3H3
• InChIKey: NXTHVXKYNJXWRU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.35
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate?

The IUPAC name of [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate (CID 126150158) is [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate.

What is the SMILES notation for [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate?

The canonical SMILES for [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate is COc1cc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(Br)c2OC(=O)c2ccccc2)cc(OC)c1OC.

What is the InChIKey of [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate?

The InChIKey is NXTHVXKYNJXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Br2N3O6/c1-39-25-14-19(15-26(40-2)28(25)41-3)29-35-24-12-8-7-11-22(24)30(37)36(29)34-17-20-13-21(32)16-23(33)27(20)42-31(38)18-9-5-4-6-10-18/h4-17H,1-3H3.

What are the key properties of [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate?

[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate has a molecular weight of 693.35 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate is sourced from PubChem (CID 126150158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).