1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride

C21H24BrCl3FNO4 — CID 138959824

About 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride (PubChem CID 138959824) has the molecular formula C21H24BrCl3FNO4 and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
• PubChem CID: 138959824
• Molecular Formula: C21H24BrCl3FNO4
• Molecular Weight: 559.69 g/mol
• Exact Mass: 556.99
• IUPAC Name: 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
• SMILES: Cl.OC(COCCOc1ccc(Br)cc1)CN1CCOC(c2cc(F)c(Cl)cc2Cl)C1
• InChI: InChI=1S/C21H23BrCl2FNO4.ClH/c22-14-1-3-16(4-2-14)29-8-7-28-13-15(27)11-26-5-6-30-21(12-26)17-9-20(25)19(24)10-18(17)23;/h1-4,9-10,15,21,27H,5-8,11-13H2;1H
• InChIKey: YAHKBQJWOVGLKU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride?

The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride (CID 138959824) is 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride.

What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride?

The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride is Cl.OC(COCCOc1ccc(Br)cc1)CN1CCOC(c2cc(F)c(Cl)cc2Cl)C1.

What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride?

The InChIKey is YAHKBQJWOVGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2FNO4.ClH/c22-14-1-3-16(4-2-14)29-8-7-28-13-15(27)11-26-5-6-30-21(12-26)17-9-20(25)19(24)10-18(17)23;/h1-4,9-10,15,21,27H,5-8,11-13H2;1H.

What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride?

1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride has a molecular weight of 559.69 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138959824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).