(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol

C26H36ClN3O5 — CID 166879030

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

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol (PubChem CID 166879030) has the molecular formula C26H36ClN3O5 and a molecular weight of 506.04 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol
• PubChem CID: 166879030
• Molecular Formula: C26H36ClN3O5
• Molecular Weight: 506.04 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol
• SMILES: Cc1cc(C(C)(C)c2ccc(OC[C@H](O)CN3NN(C)C=C3CO)cc2)ccc1OC[C@@H](O)CCl
• InChI: InChI=1S/C26H36ClN3O5/c1-18-11-20(7-10-25(18)35-16-22(32)12-27)26(2,3)19-5-8-24(9-6-19)34-17-23(33)14-30-21(15-31)13-29(4)28-30/h5-11,13,22-23,28,31-33H,12,14-17H2,1-4H3/t22-,23+/m0/s1
• InChIKey: IDXULOTZSDQBNW-XZOQPEGZSA-N
• XLogP: 2.54
• TPSA: 97.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.04
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
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 (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol (CID 166879030) is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol is Cc1cc(C(C)(C)c2ccc(OC[C@H](O)CN3NN(C)C=C3CO)cc2)ccc1OC[C@@H](O)CCl.

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

The InChIKey is IDXULOTZSDQBNW-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H36ClN3O5/c1-18-11-20(7-10-25(18)35-16-22(32)12-27)26(2,3)19-5-8-24(9-6-19)34-17-23(33)14-30-21(15-31)13-29(4)28-30/h5-11,13,22-23,28,31-33H,12,14-17H2,1-4H3/t22-,23+/m0/s1.

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

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol has a molecular weight of 506.04 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 166879030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).