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

C26H21Br2N3O5 — CID 126299137

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

3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126299137) has the molecular formula C26H21Br2N3O5 and a molecular weight of 615.28 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126299137
• Molecular Formula: C26H21Br2N3O5
• Molecular Weight: 615.28 g/mol
• Exact Mass: 612.98
• IUPAC Name: 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc(C(=O)O)c2)cc1Br
• InChI: InChI=1S/C26H21Br2N3O5/c1-3-24-30-21-8-7-18(27)11-19(21)25(32)31(24)29-13-17-10-22(35-2)23(12-20(17)28)36-14-15-5-4-6-16(9-15)26(33)34/h4-13H,3,14H2,1-2H3,(H,33,34)
• InChIKey: GGQQDILAPGHIJU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.28
LogP ≤ 5	5.65
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 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126299137) is 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc(C(=O)O)c2)cc1Br.

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

The InChIKey is GGQQDILAPGHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2N3O5/c1-3-24-30-21-8-7-18(27)11-19(21)25(32)31(24)29-13-17-10-22(35-2)23(12-20(17)28)36-14-15-5-4-6-16(9-15)26(33)34/h4-13H,3,14H2,1-2H3,(H,33,34).

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

3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 615.28 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126299137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).