ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate

C20H17I2N3O5 — CID 126361531

About ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate

ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate (PubChem CID 126361531) has the molecular formula C20H17I2N3O5 and a molecular weight of 633.18 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
• PubChem CID: 126361531
• Molecular Formula: C20H17I2N3O5
• Molecular Weight: 633.18 g/mol
• Exact Mass: 632.93
• IUPAC Name: ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I
• InChI: InChI=1S/C20H17I2N3O5/c1-3-29-19(27)11(2)30-17-14(21)8-12(9-15(17)22)10-23-25-18(26)13-6-4-5-7-16(13)24-20(25)28/h4-11H,3H2,1-2H3,(H,24,28)/t11-/m1/s1
• InChIKey: FRLFSWZUYGNLLN-LLVKDONJSA-N
• XLogP: 3.11
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.18
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
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-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate (CID 126361531) is ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I.

What is the InChIKey of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

The InChIKey is FRLFSWZUYGNLLN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17I2N3O5/c1-3-29-19(27)11(2)30-17-14(21)8-12(9-15(17)22)10-23-25-18(26)13-6-4-5-7-16(13)24-20(25)28/h4-11H,3H2,1-2H3,(H,24,28)/t11-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate?

ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate has a molecular weight of 633.18 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate is sourced from PubChem (CID 126361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).