(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

C24H28Cl2IN3O5 — CID 122418104

About (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (PubChem CID 122418104) has the molecular formula C24H28Cl2IN3O5 and a molecular weight of 636.31 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
• PubChem CID: 122418104
• Molecular Formula: C24H28Cl2IN3O5
• Molecular Weight: 636.31 g/mol
• Exact Mass: 635.05
• IUPAC Name: (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@@H](O)Cn2nnc(CO)c2I)cc1)c1ccc(OC[C@@H](O)CCl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2IN3O5/c1-24(2,16-5-8-22(20(26)9-16)35-13-17(32)10-25)15-3-6-19(7-4-15)34-14-18(33)11-30-23(27)21(12-31)28-29-30/h3-9,17-18,31-33H,10-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: KLFRTBJFYMZKOA-ROUUACIJSA-N
• XLogP: 3.77
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.31
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (CID 122418104) is (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is CC(C)(c1ccc(OC[C@@H](O)Cn2nnc(CO)c2I)cc1)c1ccc(OC[C@@H](O)CCl)c(Cl)c1.

What is the InChIKey of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The InChIKey is KLFRTBJFYMZKOA-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28Cl2IN3O5/c1-24(2,16-5-8-22(20(26)9-16)35-13-17(32)10-25)15-3-6-19(7-4-15)34-14-18(33)11-30-23(27)21(12-31)28-29-30/h3-9,17-18,31-33H,10-14H2,1-2H3/t17-,18-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol has a molecular weight of 636.31 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 122418104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).