(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol

C25H30BrClN2O3 — CID 158815516

About (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol

(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (PubChem CID 158815516) has the molecular formula C25H30BrClN2O3 and a molecular weight of 521.88 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• PubChem CID: 158815516
• Molecular Formula: C25H30BrClN2O3
• Molecular Weight: 521.88 g/mol
• Exact Mass: 520.11
• IUPAC Name: (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• SMILES: C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3ccnc3)cc2)cc1Br
• InChI: InChI=1S/C25H30BrClN2O3/c1-18(13-27)15-32-24-9-6-20(12-23(24)26)25(2,3)19-4-7-22(8-5-19)31-16-21(30)14-29-11-10-28-17-29/h4-12,17-18,21,30H,13-16H2,1-3H3/t18-,21+/m1/s1
• InChIKey: FSPURYJJJVBJSR-NQIIRXRSSA-N
• XLogP: 5.67
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (CID 158815516) is (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3ccnc3)cc2)cc1Br.

What is the InChIKey of (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

The InChIKey is FSPURYJJJVBJSR-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H30BrClN2O3/c1-18(13-27)15-32-24-9-6-20(12-23(24)26)25(2,3)19-4-7-22(8-5-19)31-16-21(30)14-29-11-10-28-17-29/h4-12,17-18,21,30H,13-16H2,1-3H3/t18-,21+/m1/s1.

What are the key properties of (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol has a molecular weight of 521.88 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 158815516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).