[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

C28H26BrN3O4 — CID 126305467

About [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (PubChem CID 126305467) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
• PubChem CID: 126305467
• Molecular Formula: C28H26BrN3O4
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.11
• IUPAC Name: [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(C)=O)cc1C(C)C
• InChI: InChI=1S/C28H26BrN3O4/c1-16(2)22-14-23(17(3)12-26(22)35-5)27-31-24-9-7-6-8-21(24)28(34)32(27)30-15-19-13-20(29)10-11-25(19)36-18(4)33/h6-16H,1-5H3
• InChIKey: RZLVYOVYFWKWQN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The IUPAC name of [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (CID 126305467) is [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.

What is the SMILES notation for [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The canonical SMILES for [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(C)=O)cc1C(C)C.

What is the InChIKey of [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The InChIKey is RZLVYOVYFWKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-16(2)22-14-23(17(3)12-26(22)35-5)27-31-24-9-7-6-8-21(24)28(34)32(27)30-15-19-13-20(29)10-11-25(19)36-18(4)33/h6-16H,1-5H3.

What are the key properties of [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate has a molecular weight of 548.44 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 126305467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).