di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C37H34I2N4O12 — CID 165023778

About di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165023778) has the molecular formula C37H34I2N4O12 and a molecular weight of 980.50 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 165023778
• Molecular Formula: C37H34I2N4O12
• Molecular Weight: 980.50 g/mol
• Exact Mass: 980.03
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1ccc(I)cc1
• InChI: InChI=1S/C15H13IO5.C9H10O5.C7H6N4O.C6H5IO/c16-6-1-3-7(4-2-6)20-14(18)10-8-5-9-11(10)15(19)21-13(9)12(8)17;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-5-1-3-6(8)4-2-5/h1-4,8-13,17H,5H2;2-7,10H,1H2,(H,11,12);1-6H;1-4,8H
• InChIKey: LODBGHIFOUAFAV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165023778) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1ccc(I)cc1.

What is the InChIKey of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is LODBGHIFOUAFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO5.C9H10O5.C7H6N4O.C6H5IO/c16-6-1-3-7(4-2-6)20-14(18)10-8-5-9-11(10)15(19)21-13(9)12(8)17;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-5-1-3-6(8)4-2-5/h1-4,8-13,17H,5H2;2-7,10H,1H2,(H,11,12);1-6H;1-4,8H.

What are the key properties of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 980.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;4-iodophenol;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165023778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).