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

C26H34ClN3O5 — CID 146603278

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

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (PubChem CID 146603278) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
• PubChem CID: 146603278
• Molecular Formula: C26H34ClN3O5
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.22
• IUPAC Name: (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
• SMILES: Cc1cc(C(C)(C)c2ccc(OC[C@@H](O)Cn3nnc(CO)c3C)cc2)ccc1OC[C@@H](O)CCl
• InChI: InChI=1S/C26H34ClN3O5/c1-17-11-20(7-10-25(17)35-15-21(32)12-27)26(3,4)19-5-8-23(9-6-19)34-16-22(33)13-30-18(2)24(14-31)28-29-30/h5-11,21-22,31-33H,12-16H2,1-4H3/t21-,22-/m0/s1
• InChIKey: VZHFBTFFDKQGAL-VXKWHMMOSA-N
• XLogP: 3.13
• 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	504.03
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (CID 146603278) is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is Cc1cc(C(C)(C)c2ccc(OC[C@@H](O)Cn3nnc(CO)c3C)cc2)ccc1OC[C@@H](O)CCl.

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

The InChIKey is VZHFBTFFDKQGAL-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34ClN3O5/c1-17-11-20(7-10-25(17)35-15-21(32)12-27)26(3,4)19-5-8-23(9-6-19)34-16-22(33)13-30-18(2)24(14-31)28-29-30/h5-11,21-22,31-33H,12-16H2,1-4H3/t21-,22-/m0/s1.

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

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol has a molecular weight of 504.03 g/mol, XLogP of 3.13, 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-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).