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

C23H29Cl3FNO3 — CID 138959772

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

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959772) has the molecular formula C23H29Cl3FNO3 and a molecular weight of 492.85 g/mol. Its IUPAC name is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
• PubChem CID: 138959772
• Molecular Formula: C23H29Cl3FNO3
• Molecular Weight: 492.85 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
• SMILES: Cc1cc(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)ccc1C(C)C.Cl
• InChI: InChI=1S/C23H28Cl2FNO3.ClH/c1-14(2)18-5-4-17(8-15(18)3)30-13-16(28)11-27-6-7-29-23(12-27)19-9-22(26)21(25)10-20(19)24;/h4-5,8-10,14,16,23,28H,6-7,11-13H2,1-3H3;1H
• InChIKey: YBZXXNRSDQHFST-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.85
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 138959772) is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

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

The canonical SMILES for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)ccc1C(C)C.Cl.

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

The InChIKey is YBZXXNRSDQHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FNO3.ClH/c1-14(2)18-5-4-17(8-15(18)3)30-13-16(28)11-27-6-7-29-23(12-27)19-9-22(26)21(25)10-20(19)24;/h4-5,8-10,14,16,23,28H,6-7,11-13H2,1-3H3;1H.

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

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 492.85 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).