(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol

C25H31ClIN3O4 — CID 161207010

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

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (PubChem CID 161207010) has the molecular formula C25H31ClIN3O4 and a molecular weight of 595.90 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• PubChem CID: 161207010
• Molecular Formula: C25H31ClIN3O4
• Molecular Weight: 595.90 g/mol
• Exact Mass: 595.11
• IUPAC Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• SMILES: C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3cc(CO)nn3)cc2)cc1[123I]
• InChI: InChI=1S/C25H31ClIN3O4/c1-17(11-26)15-34-24-9-6-19(10-23(24)27)25(2,3)18-4-7-22(8-5-18)33-16-21(32)13-30-12-20(14-31)28-29-30/h4-10,12,17,21,31-32H,11,13-16H2,1-3H3/t17-,21+/m1/s1/i27-4
• InChIKey: FQNVSUPOTGDLEQ-GMHYMKGSSA-N
• XLogP: 4.39
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.90
LogP ≤ 5	4.39
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 (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (CID 161207010) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3cc(CO)nn3)cc2)cc1[123I].

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

The InChIKey is FQNVSUPOTGDLEQ-GMHYMKGSSA-N. The full InChI is InChI=1S/C25H31ClIN3O4/c1-17(11-26)15-34-24-9-6-19(10-23(24)27)25(2,3)18-4-7-22(8-5-18)33-16-21(32)13-30-12-20(14-31)28-29-30/h4-10,12,17,21,31-32H,11,13-16H2,1-3H3/t17-,21+/m1/s1/i27-4.

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

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol has a molecular weight of 595.90 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 161207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).