methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate

C29H25BrN4O5 — CID 126308288

About methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate

methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate (PubChem CID 126308288) has the molecular formula C29H25BrN4O5 and a molecular weight of 589.45 g/mol. Its IUPAC name is methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
• PubChem CID: 126308288
• Molecular Formula: C29H25BrN4O5
• Molecular Weight: 589.45 g/mol
• Exact Mass: 588.10
• IUPAC Name: methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H25BrN4O5/c1-17(29(36)37-4)38-25-15-21(33(2)3)11-9-18(25)16-31-34-27(32-23-8-6-5-7-22(23)28(34)35)26-14-19-13-20(30)10-12-24(19)39-26/h5-17H,1-4H3/t17-/m1/s1
• InChIKey: DELDEKGKZABNOE-QGZVFWFLSA-N
• XLogP: 5.46
• TPSA: 99.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate (CID 126308288) is methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate is COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O.

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

The InChIKey is DELDEKGKZABNOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25BrN4O5/c1-17(29(36)37-4)38-25-15-21(33(2)3)11-9-18(25)16-31-34-27(32-23-8-6-5-7-22(23)28(34)35)26-14-19-13-20(30)10-12-24(19)39-26/h5-17H,1-4H3/t17-/m1/s1.

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

methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate has a molecular weight of 589.45 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate is sourced from PubChem (CID 126308288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).