methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate

C20H21IN2O6 — CID 4045918

About methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate

methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate (PubChem CID 4045918) has the molecular formula C20H21IN2O6 and a molecular weight of 512.30 g/mol. Its IUPAC name is methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate
• PubChem CID: 4045918
• Molecular Formula: C20H21IN2O6
• Molecular Weight: 512.30 g/mol
• Exact Mass: 512.04
• IUPAC Name: methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate
• SMILES: COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1I
• InChI: InChI=1S/C20H21IN2O6/c1-28-17(24)11-29-16-8-7-12(10-15(16)21)9-14-18(25)22-20(27)23(19(14)26)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,22,25,27)
• InChIKey: PQWNSYWATZVESP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.30
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate (CID 4045918) is methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate is COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1I.

What is the InChIKey of methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate?

The InChIKey is PQWNSYWATZVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O6/c1-28-17(24)11-29-16-8-7-12(10-15(16)21)9-14-18(25)22-20(27)23(19(14)26)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,22,25,27).

What are the key properties of methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate?

methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate has a molecular weight of 512.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 4045918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).