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

C26H35BrClNO4 — CID 158411880

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

(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 158411880) has the molecular formula C26H35BrClNO4 and a molecular weight of 540.93 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-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-morpholin-4-ylpropan-2-ol
• PubChem CID: 158411880
• Molecular Formula: C26H35BrClNO4
• Molecular Weight: 540.93 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
• SMILES: C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)cc1Br
• InChI: InChI=1S/C26H35BrClNO4/c1-19(15-28)17-33-25-9-6-21(14-24(25)27)26(2,3)20-4-7-23(8-5-20)32-18-22(30)16-29-10-12-31-13-11-29/h4-9,14,19,22,30H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1
• InChIKey: BXLYILGBDSPKMQ-KNQAVFIVSA-N
• XLogP: 5.10
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.10
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-morpholin-4-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-morpholin-4-ylpropan-2-ol (CID 158411880) is (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-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-morpholin-4-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-morpholin-4-ylpropan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCOCC3)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-morpholin-4-ylpropan-2-ol?

The InChIKey is BXLYILGBDSPKMQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H35BrClNO4/c1-19(15-28)17-33-25-9-6-21(14-24(25)27)26(2,3)20-4-7-23(8-5-20)32-18-22(30)16-29-10-12-31-13-11-29/h4-9,14,19,22,30H,10-13,15-18H2,1-3H3/t19-,22+/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-morpholin-4-ylpropan-2-ol?

(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 540.93 g/mol, XLogP of 5.10, 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-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 158411880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).