[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

C29H16BrCl2N3O5 — CID 126138681

About [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126138681) has the molecular formula C29H16BrCl2N3O5 and a molecular weight of 637.27 g/mol. Its IUPAC name is [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126138681
• Molecular Formula: C29H16BrCl2N3O5
• Molecular Weight: 637.27 g/mol
• Exact Mass: 634.97
• IUPAC Name: [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Oc1ccc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H16BrCl2N3O5/c30-18-6-10-24(40-29(37)16-5-9-25-26(12-16)39-15-38-25)17(11-18)14-33-35-27(20-8-7-19(31)13-22(20)32)34-23-4-2-1-3-21(23)28(35)36/h1-14H,15H2
• InChIKey: OIHCHEFZWXQTTO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.27
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126138681) is [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is OIHCHEFZWXQTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16BrCl2N3O5/c30-18-6-10-24(40-29(37)16-5-9-25-26(12-16)39-15-38-25)17(11-18)14-33-35-27(20-8-7-19(31)13-22(20)32)34-23-4-2-1-3-21(23)28(35)36/h1-14H,15H2.

What are the key properties of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 637.27 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).