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

C43H46I2N4O12 — CID 165067378

About di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165067378) has the molecular formula C43H46I2N4O12 and a molecular weight of 1064.66 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 165067378
• Molecular Formula: C43H46I2N4O12
• Molecular Weight: 1064.66 g/mol
• Exact Mass: 1064.12
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(C)(O)c1ccc(I)cc1.CC(C)(OC(=O)C1C2CC3C(OC(=O)C31)C2O)c1ccc(I)cc1.O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C18H19IO5.C9H11IO.C9H10O5.C7H6N4O/c1-18(2,8-3-5-9(19)6-4-8)24-17(22)12-10-7-11-13(12)16(21)23-15(11)14(10)20;1-9(2,11)7-3-5-8(10)6-4-7;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/h3-6,10-15,20H,7H2,1-2H3;3-6,11H,1-2H3;2-7,10H,1H2,(H,11,12);1-6H
• InChIKey: SEONWXRDQQVKBD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165067378) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(O)c1ccc(I)cc1.CC(C)(OC(=O)C1C2CC3C(OC(=O)C31)C2O)c1ccc(I)cc1.O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.

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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is SEONWXRDQQVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO5.C9H11IO.C9H10O5.C7H6N4O/c1-18(2,8-3-5-9(19)6-4-8)24-17(22)12-10-7-11-13(12)16(21)23-15(11)14(10)20;1-9(2,11)7-3-5-8(10)6-4-7;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/h3-6,10-15,20H,7H2,1-2H3;3-6,11H,1-2H3;2-7,10H,1H2,(H,11,12);1-6H.

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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1064.66 g/mol, XLogP of 4.59, 5 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;2-(4-iodophenyl)propan-2-ol;2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165067378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).