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

C28H21BrN4O8 — CID 126304065

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

methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (PubChem CID 126304065) has the molecular formula C28H21BrN4O8 and a molecular weight of 621.40 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126304065
• Molecular Formula: C28H21BrN4O8
• Molecular Weight: 621.40 g/mol
• Exact Mass: 620.05
• IUPAC Name: methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21BrN4O8/c1-15(28(35)39-3)40-25-21(33(36)37)10-16(11-23(25)38-2)14-30-32-26(31-20-7-5-4-6-19(20)27(32)34)24-13-17-12-18(29)8-9-22(17)41-24/h4-15H,1-3H3/t15-/m1/s1
• InChIKey: XZECLOAUGDGBLI-OAHLLOKOSA-N
• XLogP: 5.31
• TPSA: 148.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.40
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (CID 126304065) is methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is XZECLOAUGDGBLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H21BrN4O8/c1-15(28(35)39-3)40-25-21(33(36)37)10-16(11-23(25)38-2)14-30-32-26(31-20-7-5-4-6-19(20)27(32)34)24-13-17-12-18(29)8-9-22(17)41-24/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-methoxy-6-nitrophenoxy]propanoate?

methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate has a molecular weight of 621.40 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-methoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126304065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).