(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol

C24H29ClFN3O4 — CID 155200648

About (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol (PubChem CID 155200648) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol
• PubChem CID: 155200648
• Molecular Formula: C24H29ClFN3O4
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.18
• IUPAC Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol
• SMILES: Cc1cn(C[C@@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@@H](O)CCl)c(F)c3)cc2)nn1
• InChI: InChI=1S/C24H29ClFN3O4/c1-16-12-29(28-27-16)13-20(31)15-32-21-7-4-17(5-8-21)24(2,3)18-6-9-23(22(26)10-18)33-14-19(30)11-25/h4-10,12,19-20,30-31H,11,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: LWVMHHNAZURVDY-VQTJNVASSA-N
• XLogP: 3.47
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	3.47
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-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol (CID 155200648) is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol is Cc1cn(C[C@@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@@H](O)CCl)c(F)c3)cc2)nn1.

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

The InChIKey is LWVMHHNAZURVDY-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-16-12-29(28-27-16)13-20(31)15-32-21-7-4-17(5-8-21)24(2,3)18-6-9-23(22(26)10-18)33-14-19(30)11-25/h4-10,12,19-20,30-31H,11,13-15H2,1-3H3/t19-,20+/m0/s1.

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

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol has a molecular weight of 477.96 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol is sourced from PubChem (CID 155200648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).