methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

C28H21BrIN3O6 — CID 126299331

About methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (PubChem CID 126299331) has the molecular formula C28H21BrIN3O6 and a molecular weight of 702.30 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• PubChem CID: 126299331
• Molecular Formula: C28H21BrIN3O6
• Molecular Weight: 702.30 g/mol
• Exact Mass: 700.97
• IUPAC Name: methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C28H21BrIN3O6/c1-15(28(35)37-3)38-25-20(30)10-16(11-23(25)36-2)14-31-33-26(32-21-7-5-4-6-19(21)27(33)34)24-13-17-12-18(29)8-9-22(17)39-24/h4-15H,1-3H3/t15-/m1/s1
• InChIKey: JKYNIAFEDVSSEL-OAHLLOKOSA-N
• XLogP: 6.01
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.30
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (CID 126299331) is methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The InChIKey is JKYNIAFEDVSSEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H21BrIN3O6/c1-15(28(35)37-3)38-25-20(30)10-16(11-23(25)36-2)14-31-33-26(32-21-7-5-4-6-19(21)27(33)34)24-13-17-12-18(29)8-9-22(17)39-24/h4-15H,1-3H3/t15-/m1/s1.

What are the key properties of methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate has a molecular weight of 702.30 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).