di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C39H36I4N4O12 — CID 165016539

About di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 165016539) has the molecular formula C39H36I4N4O12 and a molecular weight of 1260.35 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
• PubChem CID: 165016539
• Molecular Formula: C39H36I4N4O12
• Molecular Weight: 1260.35 g/mol
• Exact Mass: 1259.85
• IUPAC Name: di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
• SMILES: O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCc1cc(I)cc(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.OCc1cc(I)cc(I)c1
• InChI: InChI=1S/C16H14I2O5.C9H10O5.C7H6I2O.C7H6N4O/c17-7-1-6(2-8(18)3-7)5-22-15(20)11-9-4-10-12(11)16(21)23-14(10)13(9)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;8-6-1-5(4-10)2-7(9)3-6;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-3,9-14,19H,4-5H2;2-7,10H,1H2,(H,11,12);1-3,10H,4H2;1-6H
• InChIKey: KMXFDMMVGOWTBV-UHFFFAOYSA-N
• XLogP: 4.33
• 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	1260.35
LogP ≤ 5	4.33
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;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The IUPAC name of di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 165016539) is di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

What is the SMILES notation for di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The canonical SMILES for di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCc1cc(I)cc(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.OCc1cc(I)cc(I)c1.

What is the InChIKey of di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The InChIKey is KMXFDMMVGOWTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14I2O5.C9H10O5.C7H6I2O.C7H6N4O/c17-7-1-6(2-8(18)3-7)5-22-15(20)11-9-4-10-12(11)16(21)23-14(10)13(9)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;8-6-1-5(4-10)2-7(9)3-6;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-3,9-14,19H,4-5H2;2-7,10H,1H2,(H,11,12);1-3,10H,4H2;1-6H.

What are the key properties of di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

di(imidazol-1-yl)methanone;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 1260.35 g/mol, XLogP of 4.33, 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;(3,5-diiodophenyl)methanol;(3,5-diiodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 165016539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).