ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate

C21H18BrI2N3O4 — CID 126289400

About ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate

ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate (PubChem CID 126289400) has the molecular formula C21H18BrI2N3O4 and a molecular weight of 710.10 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
• PubChem CID: 126289400
• Molecular Formula: C21H18BrI2N3O4
• Molecular Weight: 710.10 g/mol
• Exact Mass: 708.86
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C21H18BrI2N3O4/c1-4-30-21(29)11(2)31-19-16(23)7-13(8-17(19)24)10-25-27-12(3)26-18-6-5-14(22)9-15(18)20(27)28/h5-11H,4H2,1-3H3/t11-/m1/s1
• InChIKey: RRBCPLGVRYHKQV-LLVKDONJSA-N
• XLogP: 4.89
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.10
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate (CID 126289400) is ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I.

What is the InChIKey of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The InChIKey is RRBCPLGVRYHKQV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18BrI2N3O4/c1-4-30-21(29)11(2)31-19-16(23)7-13(8-17(19)24)10-25-27-12(3)26-18-6-5-14(22)9-15(18)20(27)28/h5-11H,4H2,1-3H3/t11-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate has a molecular weight of 710.10 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate is sourced from PubChem (CID 126289400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).