4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C35H32BrN3O5 — CID 126284624

About 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126284624) has the molecular formula C35H32BrN3O5 and a molecular weight of 654.56 g/mol. Its IUPAC name is 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126284624
• Molecular Formula: C35H32BrN3O5
• Molecular Weight: 654.56 g/mol
• Exact Mass: 653.15
• IUPAC Name: 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C35H32BrN3O5/c1-5-43-32-16-22(4)28(18-27(32)21(2)3)33-38-30-9-7-6-8-26(30)34(40)39(33)37-19-24-12-15-31(29(36)17-24)44-20-23-10-13-25(14-11-23)35(41)42/h6-19,21H,5,20H2,1-4H3,(H,41,42)
• InChIKey: DFNHTNCEDYLOGK-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.56
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126284624) is 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1C(C)C.

What is the InChIKey of 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The InChIKey is DFNHTNCEDYLOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrN3O5/c1-5-43-32-16-22(4)28(18-27(32)21(2)3)33-38-30-9-7-6-8-26(30)34(40)39(33)37-19-24-12-15-31(29(36)17-24)44-20-23-10-13-25(14-11-23)35(41)42/h6-19,21H,5,20H2,1-4H3,(H,41,42).

What are the key properties of 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 654.56 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126284624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).