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

C25H33ClIN3O5 — CID 145119669

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

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol (PubChem CID 145119669) has the molecular formula C25H33ClIN3O5 and a molecular weight of 617.91 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol
• PubChem CID: 145119669
• Molecular Formula: C25H33ClIN3O5
• Molecular Weight: 617.91 g/mol
• Exact Mass: 617.12
• IUPAC Name: (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol
• SMILES: CN1NN(C[C@@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)cc3)cc2)C(CO)=C1I
• InChI: InChI=1S/C25H33ClIN3O5/c1-25(2,17-4-8-21(9-5-17)34-15-19(32)12-26)18-6-10-22(11-7-18)35-16-20(33)13-30-23(14-31)24(27)29(3)28-30/h4-11,19-20,28,31-33H,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: KSEHWDGGABQTNC-WOJBJXKFSA-N
• XLogP: 2.99
• 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	617.91
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol (CID 145119669) is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol is CN1NN(C[C@@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)cc3)cc2)C(CO)=C1I.

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

The InChIKey is KSEHWDGGABQTNC-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H33ClIN3O5/c1-25(2,17-4-8-21(9-5-17)34-15-19(32)12-26)18-6-10-22(11-7-18)35-16-20(33)13-30-23(14-31)24(27)29(3)28-30/h4-11,19-20,28,31-33H,12-16H2,1-3H3/t19-,20-/m1/s1.

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

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol has a molecular weight of 617.91 g/mol, XLogP of 2.99, 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-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodo-3-methyl-2H-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 145119669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).