3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane

C23H32ClFO4 — CID 144801589

IUPAC3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
SMILESCC.CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCCCCl)c(F)c1
InChIInChI=1S/C21H26ClFO4.C2H6/c1-21(2,15-4-7-18(8-5-15)27-14-17(25)13-24)16-6-9-20(19(23)12-16)26-11-3-10-22;1-2/h4-9,12,17,24-25H,3,10-11,13-14H2,1-2H3;1-2H3
InChIKeyHERPCYBDYRKIQB-UHFFFAOYSA-N
MW426.96 g/mol
LogP4.92
Rot. Bonds10

About 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane

3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane (PubChem CID 144801589) has the molecular formula C23H32ClFO4 and a molecular weight of 426.96 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane.

Molecular Properties

Compound Name3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
PubChem CID144801589
Molecular FormulaC23H32ClFO4
Molecular Weight426.96 g/mol
Exact Mass426.20
IUPAC Name3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
SMILESCC.CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCCCCl)c(F)c1
InChIInChI=1S/C21H26ClFO4.C2H6/c1-21(2,15-4-7-18(8-5-15)27-14-17(25)13-24)16-6-9-20(19(23)12-16)26-11-3-10-22;1-2/h4-9,12,17,24-25H,3,10-11,13-14H2,1-2H3;1-2H3
InChIKeyHERPCYBDYRKIQB-UHFFFAOYSA-N
XLogP4.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.96
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-fluorophenyl]propan-2-yl]phenoxy]-3-(4-methyltriazol-1-yl)propan-2-ol
CID 155200648

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane?
The IUPAC name of 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane (CID 144801589) is 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane.
What is the SMILES notation for 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane?
The canonical SMILES for 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane is CC.CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCCCCl)c(F)c1.
What is the InChIKey of 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane?
The InChIKey is HERPCYBDYRKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFO4.C2H6/c1-21(2,15-4-7-18(8-5-15)27-14-17(25)13-24)16-6-9-20(19(23)12-16)26-11-3-10-22;1-2/h4-9,12,17,24-25H,3,10-11,13-14H2,1-2H3;1-2H3.
What are the key properties of 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane?
3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane has a molecular weight of 426.96 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane is sourced from PubChem (CID 144801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).