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

C26H21Br2N3O5 — CID 126295319

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

4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126295319) has the molecular formula C26H21Br2N3O5 and a molecular weight of 615.28 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126295319
• Molecular Formula: C26H21Br2N3O5
• Molecular Weight: 615.28 g/mol
• Exact Mass: 612.98
• IUPAC Name: 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H21Br2N3O5/c1-3-35-23-10-18(13-29-31-15(2)30-22-9-8-19(27)11-20(22)25(31)32)21(28)12-24(23)36-14-16-4-6-17(7-5-16)26(33)34/h4-13H,3,14H2,1-2H3,(H,33,34)
• InChIKey: FDYJLJAOALLQNI-UHFFFAOYSA-N
• XLogP: 5.79
• 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	5.79
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-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126295319) is 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1.

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

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

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

4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 615.28 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126295319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).