(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol

C24H28Cl2FN3O4 — CID 146603098

About (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol

(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol (PubChem CID 146603098) has the molecular formula C24H28Cl2FN3O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
• PubChem CID: 146603098
• Molecular Formula: C24H28Cl2FN3O4
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@H](O)Cn2cc(CF)nn2)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2FN3O4/c1-24(2,17-5-8-23(22(26)9-17)34-14-19(31)10-25)16-3-6-21(7-4-16)33-15-20(32)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: ZGELNYBUTQYMDX-WOJBJXKFSA-N
• XLogP: 4.15
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol (CID 146603098) is (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol is CC(C)(c1ccc(OC[C@H](O)Cn2cc(CF)nn2)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1.

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

The InChIKey is ZGELNYBUTQYMDX-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O4/c1-24(2,17-5-8-23(22(26)9-17)34-14-19(31)10-25)16-3-6-21(7-4-16)33-15-20(32)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3/t19-,20-/m1/s1.

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

(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol has a molecular weight of 512.41 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).