[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

C31H23BrClN3O6 — CID 126143591

About [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126143591) has the molecular formula C31H23BrClN3O6 and a molecular weight of 648.90 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126143591
• Molecular Formula: C31H23BrClN3O6
• Molecular Weight: 648.90 g/mol
• Exact Mass: 647.05
• IUPAC Name: [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(OC)c1OC
• InChI: InChI=1S/C31H23BrClN3O6/c1-39-26-15-19(16-27(40-2)28(26)41-3)31(38)42-25-13-10-21(32)14-20(25)17-34-36-29(18-8-11-22(33)12-9-18)35-24-7-5-4-6-23(24)30(36)37/h4-17H,1-3H3
• InChIKey: WSXWOVIDYKVDMR-UHFFFAOYSA-N
• XLogP: 6.61
• 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	648.90
LogP ≤ 5	6.61
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 [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126143591) is [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(OC)c1OC.

What is the InChIKey of [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is WSXWOVIDYKVDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O6/c1-39-26-15-19(16-27(40-2)28(26)41-3)31(38)42-25-13-10-21(32)14-20(25)17-34-36-29(18-8-11-22(33)12-9-18)35-24-7-5-4-6-23(24)30(36)37/h4-17H,1-3H3.

What are the key properties of [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 648.90 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).