(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol

C25H30ClI2N3O4 — CID 158882532

About (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol (PubChem CID 158882532) has the molecular formula C25H30ClI2N3O4 and a molecular weight of 721.79 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol
• PubChem CID: 158882532
• Molecular Formula: C25H30ClI2N3O4
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.00
• IUPAC Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol
• SMILES: C[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3[123I])cc2)cc1I
• InChI: InChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-35-23-9-6-18(10-21(23)27)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19+/m0/s1/i28-4
• InChIKey: JOVDERPLUHXJHK-UAFSMBFTSA-N
• XLogP: 5.00
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol (CID 158882532) is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol is C[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3[123I])cc2)cc1I.

What is the InChIKey of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol?

The InChIKey is JOVDERPLUHXJHK-UAFSMBFTSA-N. The full InChI is InChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-35-23-9-6-18(10-21(23)27)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19+/m0/s1/i28-4.

What are the key properties of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol?

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol has a molecular weight of 721.79 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-(123I)iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 158882532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).