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

C41H42I2N4O12 — CID 165107905

About di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165107905) has the molecular formula C41H42I2N4O12 and a molecular weight of 1036.61 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 165107905
• Molecular Formula: C41H42I2N4O12
• Molecular Weight: 1036.61 g/mol
• Exact Mass: 1036.09
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(O)c1ccc(I)cc1.CC(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/C17H17IO5.C9H10O5.C8H9IO.C7H6N4O/c1-7(8-2-4-9(18)5-3-8)22-16(20)12-10-6-11-13(12)17(21)23-15(11)14(10)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;1-6(10)7-2-4-8(9)5-3-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-5,7,10-15,19H,6H2,1H3;2-7,10H,1H2,(H,11,12);2-6,10H,1H3;1-6H
• InChIKey: ZLNRTRDYVGESEQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.61
LogP ≤ 5	4.24
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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165107905) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(O)c1ccc(I)cc1.CC(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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is ZLNRTRDYVGESEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO5.C9H10O5.C8H9IO.C7H6N4O/c1-7(8-2-4-9(18)5-3-8)22-16(20)12-10-6-11-13(12)17(21)23-15(11)14(10)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;1-6(10)7-2-4-8(9)5-3-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-5,7,10-15,19H,6H2,1H3;2-7,10H,1H2,(H,11,12);2-6,10H,1H3;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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1036.61 g/mol, XLogP of 4.24, 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;1-(4-iodophenyl)ethanol;1-(4-iodophenyl)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165107905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).