[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C31H21BrClN3O3 — CID 126131388

About [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126131388) has the molecular formula C31H21BrClN3O3 and a molecular weight of 598.88 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126131388
• Molecular Formula: C31H21BrClN3O3
• Molecular Weight: 598.88 g/mol
• Exact Mass: 597.05
• IUPAC Name: [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)/C=C/c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H21BrClN3O3/c1-20-6-11-22(12-7-20)30-35-27-5-3-2-4-26(27)31(38)36(30)34-19-23-18-24(32)13-16-28(23)39-29(37)17-10-21-8-14-25(33)15-9-21/h2-19H,1H3/b17-10+,34-19?
• InChIKey: MLTWJQIIXGWCIM-GMLPUBQDSA-N
• XLogP: 7.29
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.88
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126131388) is [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)/C=C/c2ccc(Cl)cc2)cc1.

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

The InChIKey is MLTWJQIIXGWCIM-GMLPUBQDSA-N. The full InChI is InChI=1S/C31H21BrClN3O3/c1-20-6-11-22(12-7-20)30-35-27-5-3-2-4-26(27)31(38)36(30)34-19-23-18-24(32)13-16-28(23)39-29(37)17-10-21-8-14-25(33)15-9-21/h2-19H,1H3/b17-10+,34-19?.

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

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 598.88 g/mol, XLogP of 7.29, 6 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] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126131388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).