(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C25H33ClINO5 — CID 135375856

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 135375856) has the molecular formula C25H33ClINO5 and a molecular weight of 589.90 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
• PubChem CID: 135375856
• Molecular Formula: C25H33ClINO5
• Molecular Weight: 589.90 g/mol
• Exact Mass: 589.11
• IUPAC Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@@H](O)CN2CCOCC2)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1
• InChI: InChI=1S/C25H33ClINO5/c1-25(2,19-5-8-24(23(27)13-19)33-16-20(29)14-26)18-3-6-22(7-4-18)32-17-21(30)15-28-9-11-31-12-10-28/h3-8,13,20-21,29-30H,9-12,14-17H2,1-2H3/t20-,21+/m1/s1
• InChIKey: BXKFCUCGAPQEGF-RTWAWAEBSA-N
• XLogP: 3.67
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 135375856) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is CC(C)(c1ccc(OC[C@@H](O)CN2CCOCC2)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1.

What is the InChIKey of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?

The InChIKey is BXKFCUCGAPQEGF-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H33ClINO5/c1-25(2,19-5-8-24(23(27)13-19)33-16-20(29)14-26)18-3-6-22(7-4-18)32-17-21(30)15-28-9-11-31-12-10-28/h3-8,13,20-21,29-30H,9-12,14-17H2,1-2H3/t20-,21+/m1/s1.

What are the key properties of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 589.90 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 135375856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).