(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol

C24H28ClIN2O4 — CID 140942056

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (PubChem CID 140942056) has the molecular formula C24H28ClIN2O4 and a molecular weight of 566.86 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• PubChem CID: 140942056
• Molecular Formula: C24H28ClIN2O4
• Molecular Weight: 566.86 g/mol
• Exact Mass: 566.08
• IUPAC Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@@H](O)Cn2ccnc2)cc1)c1ccc(OC[C@H](O)CCl)c([123I])c1
• InChI: InChI=1S/C24H28ClIN2O4/c1-24(2,18-5-8-23(22(26)11-18)32-14-19(29)12-25)17-3-6-21(7-4-17)31-15-20(30)13-28-10-9-27-16-28/h3-11,16,19-20,29-30H,12-15H2,1-2H3/t19-,20+/m1/s1/i26-4
• InChIKey: LMDHBRRRRSMQNU-XAEPCXFVSA-N
• XLogP: 4.23
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (CID 140942056) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is CC(C)(c1ccc(OC[C@@H](O)Cn2ccnc2)cc1)c1ccc(OC[C@H](O)CCl)c([123I])c1.

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

The InChIKey is LMDHBRRRRSMQNU-XAEPCXFVSA-N. The full InChI is InChI=1S/C24H28ClIN2O4/c1-24(2,18-5-8-23(22(26)11-18)32-14-19(29)12-25)17-3-6-21(7-4-17)31-15-20(30)13-28-10-9-27-16-28/h3-11,16,19-20,29-30H,12-15H2,1-2H3/t19-,20+/m1/s1/i26-4.

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

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol has a molecular weight of 566.86 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 140942056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).