3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid

C27H22BrI2N3O4 — CID 126325292

About 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126325292) has the molecular formula C27H22BrI2N3O4 and a molecular weight of 786.20 g/mol. Its IUPAC name is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126325292
• Molecular Formula: C27H22BrI2N3O4
• Molecular Weight: 786.20 g/mol
• Exact Mass: 784.89
• IUPAC Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(C(=O)O)c2)c(I)c1
• InChI: InChI=1S/C27H22BrI2N3O4/c1-3-15(2)25-32-23-8-7-19(28)12-20(23)26(34)33(25)31-13-17-10-21(29)24(22(30)11-17)37-14-16-5-4-6-18(9-16)27(35)36/h4-13,15H,3,14H2,1-2H3,(H,35,36)/t15-/m1/s1
• InChIKey: AYJBJQOTUOZFOK-OAHLLOKOSA-N
• XLogP: 7.04
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.20
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126325292) is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(C(=O)O)c2)c(I)c1.

What is the InChIKey of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The InChIKey is AYJBJQOTUOZFOK-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22BrI2N3O4/c1-3-15(2)25-32-23-8-7-19(28)12-20(23)26(34)33(25)31-13-17-10-21(29)24(22(30)11-17)37-14-16-5-4-6-18(9-16)27(35)36/h4-13,15H,3,14H2,1-2H3,(H,35,36)/t15-/m1/s1.

What are the key properties of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 786.20 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126325292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).