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

C26H20Br2ClN3O5 — CID 126286384

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

4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126286384) has the molecular formula C26H20Br2ClN3O5 and a molecular weight of 649.72 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126286384
• Molecular Formula: C26H20Br2ClN3O5
• Molecular Weight: 649.72 g/mol
• Exact Mass: 646.95
• IUPAC Name: 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1Br
• InChI: InChI=1S/C26H20Br2ClN3O5/c1-3-21-31-19-9-8-17(27)11-18(19)25(33)32(21)30-12-16-10-20(36-2)24(23(29)22(16)28)37-13-14-4-6-15(7-5-14)26(34)35/h4-12H,3,13H2,1-2H3,(H,34,35)
• InChIKey: AWUKPYAOWVEJME-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	6.31
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-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126286384) is 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1Br.

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

The InChIKey is AWUKPYAOWVEJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2ClN3O5/c1-3-21-31-19-9-8-17(27)11-18(19)25(33)32(21)30-12-16-10-20(36-2)24(23(29)22(16)28)37-13-14-4-6-15(7-5-14)26(34)35/h4-12H,3,13H2,1-2H3,(H,34,35).

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

4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 649.72 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126286384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).