1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol

C23H28ClN3O4 — CID 167186105

IUPAC1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2ccnn2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-23(2,17-3-7-21(8-4-17)30-15-19(28)13-24)18-5-9-22(10-6-18)31-16-20(29)14-27-12-11-25-26-27/h3-12,19-20,28-29H,13-16H2,1-2H3
InChIKeyHMJSNBUXCGBARM-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.02
Rot. Bonds11

About 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol (PubChem CID 167186105) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
PubChem CID167186105
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2ccnn2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-23(2,17-3-7-21(8-4-17)30-15-19(28)13-24)18-5-9-22(10-6-18)31-16-20(29)14-27-12-11-25-26-27/h3-12,19-20,28-29H,13-16H2,1-2H3
InChIKeyHMJSNBUXCGBARM-UHFFFAOYSA-N
XLogP3.02
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
CID 167545479
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 121483783
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol
CID 146603204
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 140941943
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
CID 146603276
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135375916
1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
CID 146603287
(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
CID 146603098
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122417954
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122417952

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol (CID 167186105) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol is CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2ccnn2)cc1.
What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The InChIKey is HMJSNBUXCGBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-23(2,17-3-7-21(8-4-17)30-15-19(28)13-24)18-5-9-22(10-6-18)31-16-20(29)14-27-12-11-25-26-27/h3-12,19-20,28-29H,13-16H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol has a molecular weight of 445.95 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol is sourced from PubChem (CID 167186105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).