ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate

C28H21BrIN3O5 — CID 126296783

About ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate

ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate (PubChem CID 126296783) has the molecular formula C28H21BrIN3O5 and a molecular weight of 686.30 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
• PubChem CID: 126296783
• Molecular Formula: C28H21BrIN3O5
• Molecular Weight: 686.30 g/mol
• Exact Mass: 684.97
• IUPAC Name: ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C28H21BrIN3O5/c1-3-36-28(35)16(2)37-24-10-8-17(12-21(24)30)15-31-33-26(32-22-7-5-4-6-20(22)27(33)34)25-14-18-13-19(29)9-11-23(18)38-25/h4-16H,3H2,1-2H3/t16-/m0/s1
• InChIKey: MQCGJAXRFBZMJX-INIZCTEOSA-N
• XLogP: 6.39
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.30
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate (CID 126296783) is ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I.

What is the InChIKey of ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate?

The InChIKey is MQCGJAXRFBZMJX-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21BrIN3O5/c1-3-36-28(35)16(2)37-24-10-8-17(12-21(24)30)15-31-33-26(32-22-7-5-4-6-20(22)27(33)34)25-14-18-13-19(29)9-11-23(18)38-25/h4-16H,3H2,1-2H3/t16-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate?

ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate has a molecular weight of 686.30 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126296783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).