3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

C36H34BrN3O6 — CID 126304454

About 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126304454) has the molecular formula C36H34BrN3O6 and a molecular weight of 684.59 g/mol. Its IUPAC name is 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126304454
• Molecular Formula: C36H34BrN3O6
• Molecular Weight: 684.59 g/mol
• Exact Mass: 683.16
• IUPAC Name: 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2cccc(C(=O)O)c2)cc1C(C)C
• InChI: InChI=1S/C36H34BrN3O6/c1-6-45-31-14-22(4)29(18-28(31)21(2)3)34-39-30-13-8-7-12-27(30)35(41)40(34)38-19-25-16-26(37)17-32(44-5)33(25)46-20-23-10-9-11-24(15-23)36(42)43/h7-19,21H,6,20H2,1-5H3,(H,42,43)
• InChIKey: ODXATDJQGCLJRV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126304454) is 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2cccc(C(=O)O)c2)cc1C(C)C.

What is the InChIKey of 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is ODXATDJQGCLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BrN3O6/c1-6-45-31-14-22(4)29(18-28(31)21(2)3)34-39-30-13-8-7-12-27(30)35(41)40(34)38-19-25-16-26(37)17-32(44-5)33(25)46-20-23-10-9-11-24(15-23)36(42)43/h7-19,21H,6,20H2,1-5H3,(H,42,43).

What are the key properties of 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?

3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 684.59 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).