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

C22H27Cl3FNO3 — CID 138959756

IUPAC1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c1.Cl
InChIInChI=1S/C22H26Cl2FNO3.ClH/c1-13-6-14(2)15(3)21(7-13)29-12-16(27)10-26-4-5-28-22(11-26)17-8-20(25)19(24)9-18(17)23;/h6-9,16,22,27H,4-5,10-12H2,1-3H3;1H
InChIKeyIMCRKJVHFCEGFG-UHFFFAOYSA-N
MW478.82 g/mol
LogP5.29
Rot. Bonds6

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

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959756) has the molecular formula C22H27Cl3FNO3 and a molecular weight of 478.82 g/mol. Its IUPAC name is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID138959756
Molecular FormulaC22H27Cl3FNO3
Molecular Weight478.82 g/mol
Exact Mass477.10
IUPAC Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c1.Cl
InChIInChI=1S/C22H26Cl2FNO3.ClH/c1-13-6-14(2)15(3)21(7-13)29-12-16(27)10-26-4-5-28-22(11-26)17-8-20(25)19(24)9-18(17)23;/h6-9,16,22,27H,4-5,10-12H2,1-3H3;1H
InChIKeyIMCRKJVHFCEGFG-UHFFFAOYSA-N
XLogP5.29
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride
CID 138959744
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959772
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-propylphenoxy)propan-2-ol
CID 138959811
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 138959814
1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959824
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 138959024
1-(2,3-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol
CID 138958928
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 138959020
2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethanol;hydrochloride
CID 141261156
1-(3-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 16798660
1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-3-methoxypropan-2-ol
CID 71869593
1-[2-(3-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol;hydrochloride
CID 138959987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (CID 138959756) is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is Cc1cc(C)c(C)c(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c1.Cl.
What is the InChIKey of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is IMCRKJVHFCEGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FNO3.ClH/c1-13-6-14(2)15(3)21(7-13)29-12-16(27)10-26-4-5-28-22(11-26)17-8-20(25)19(24)9-18(17)23;/h6-9,16,22,27H,4-5,10-12H2,1-3H3;1H.
What are the key properties of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 478.82 g/mol, XLogP of 5.29, 6 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-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).