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

C22H21BrIN3O4 — CID 126300158

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

ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (PubChem CID 126300158) has the molecular formula C22H21BrIN3O4 and a molecular weight of 598.24 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
• PubChem CID: 126300158
• Molecular Formula: C22H21BrIN3O4
• Molecular Weight: 598.24 g/mol
• Exact Mass: 596.98
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C22H21BrIN3O4/c1-4-20-26-18-8-7-15(23)11-16(18)21(28)27(20)25-12-14-6-9-19(17(24)10-14)31-13(3)22(29)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1
• InChIKey: MUOMXTLGUWOSSA-CYBMUJFWSA-N
• XLogP: 4.54
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.24
LogP ≤ 5	4.54
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (CID 126300158) is ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I.

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

The InChIKey is MUOMXTLGUWOSSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21BrIN3O4/c1-4-20-26-18-8-7-15(23)11-16(18)21(28)27(20)25-12-14-6-9-19(17(24)10-14)31-13(3)22(29)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1.

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

ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate has a molecular weight of 598.24 g/mol, XLogP of 4.54, 7 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126300158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).