Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate

C₂₇H₁₉BrClN₃O₅ — CID 126303799

About Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate

Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate (PubChem CID 126303799) has the molecular formula C₂₇H₁₉BrClN₃O₅ and a molecular weight of 580.82 g/mol. Its IUPAC name is methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate
• PubChem CID: 126303799
• Molecular Formula: C₂₇H₁₉BrClN₃O₅
• Molecular Weight: 580.82 g/mol
• Exact Mass: 579.02
• IUPAC Name: methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C27H19BrClN3O5/c1-15(27(34)35-2)36-24-17(11-18(29)13-20(24)28)14-30-32-25(23-12-16-7-3-6-10-22(16)37-23)31-21-9-5-4-8-19(21)26(32)33/h3-15H,1-2H3/t15-/m0/s1
• InChIKey: UNGJUENQPZFAHV-HNNXBMFYSA-N
• XLogP: 6.05
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.82
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate?

The IUPAC name of Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate (CID 126303799) is methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate.

What is the SMILES notation for Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate?

The canonical SMILES for Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate is COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.

What is the InChIKey of Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate?

The InChIKey is UNGJUENQPZFAHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H19BrClN3O5/c1-15(27(34)35-2)36-24-17(11-18(29)13-20(24)28)14-30-32-25(23-12-16-7-3-6-10-22(16)37-23)31-21-9-5-4-8-19(21)26(32)33/h3-15H,1-2H3/t15-/m0/s1.

What are the key properties of Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate?

Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate has a molecular weight of 580.82 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-bromo-4-chlorophenoxy]propanoate is sourced from PubChem (CID 126303799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126303799 — identifiers, structure, computed properties (public domain)

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