[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate

C27H22BrN3O3 — CID 126138855

About [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate

[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126138855) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126138855
• Molecular Formula: C27H22BrN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.08
• IUPAC Name: [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H22BrN3O3/c1-18(2)26-30-23-11-7-6-10-22(23)27(33)31(26)29-17-20-16-21(28)13-14-24(20)34-25(32)15-12-19-8-4-3-5-9-19/h3-18H,1-2H3/b15-12+,29-17?
• InChIKey: KCXLKESAIYGRSN-PTQAFEROSA-N
• XLogP: 5.78
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	5.78
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-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126138855) is [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate is CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is KCXLKESAIYGRSN-PTQAFEROSA-N. The full InChI is InChI=1S/C27H22BrN3O3/c1-18(2)26-30-23-11-7-6-10-22(23)27(33)31(26)29-17-20-16-21(28)13-14-24(20)34-25(32)15-12-19-8-4-3-5-9-19/h3-18H,1-2H3/b15-12+,29-17?.

What are the key properties of [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 516.40 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126138855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).