methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

C26H18F3I2N3O4 — CID 126290541

About methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126290541) has the molecular formula C26H18F3I2N3O4 and a molecular weight of 747.25 g/mol. Its IUPAC name is methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126290541
• Molecular Formula: C26H18F3I2N3O4
• Molecular Weight: 747.25 g/mol
• Exact Mass: 746.93
• IUPAC Name: methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C26H18F3I2N3O4/c1-14(25(36)37-2)38-22-19(30)10-15(11-20(22)31)13-32-34-23(16-6-5-7-17(12-16)26(27,28)29)33-21-9-4-3-8-18(21)24(34)35/h3-14H,1-2H3/t14-/m0/s1
• InChIKey: SSPKCDGNDOSMSS-AWEZNQCLSA-N
• XLogP: 6.11
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.25
LogP ≤ 5	6.11
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 methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126290541) is methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I.

What is the InChIKey of methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is SSPKCDGNDOSMSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H18F3I2N3O4/c1-14(25(36)37-2)38-22-19(30)10-15(11-20(22)31)13-32-34-23(16-6-5-7-17(12-16)26(27,28)29)33-21-9-4-3-8-18(21)24(34)35/h3-14H,1-2H3/t14-/m0/s1.

What are the key properties of methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 747.25 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).