3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol

C18H29FO7 — CID 176877657

IUPAC3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol
SMILESOCC(O)COCOc1ccc(OCC(O)COCCCCCF)cc1
InChIInChI=1S/C18H29FO7/c19-8-2-1-3-9-23-12-16(22)13-25-17-4-6-18(7-5-17)26-14-24-11-15(21)10-20/h4-7,15-16,20-22H,1-3,8-14H2
InChIKeyDMIKDABJRBMSQC-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.29
Rot. Bonds16

About 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol

3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol (PubChem CID 176877657) has the molecular formula C18H29FO7 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol
PubChem CID176877657
Molecular FormulaC18H29FO7
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol
SMILESOCC(O)COCOc1ccc(OCC(O)COCCCCCF)cc1
InChIInChI=1S/C18H29FO7/c19-8-2-1-3-9-23-12-16(22)13-25-17-4-6-18(7-5-17)26-14-24-11-15(21)10-20/h4-7,15-16,20-22H,1-3,8-14H2
InChIKeyDMIKDABJRBMSQC-UHFFFAOYSA-N
XLogP1.29
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
CID 71529687
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
CID 22981936
CID 22981936
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
1-(4-aminophenoxy)-3-(3-methoxypropoxy)propan-2-ol
CID 62269701
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol?
The IUPAC name of 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol (CID 176877657) is 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol.
What is the SMILES notation for 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol?
The canonical SMILES for 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol is OCC(O)COCOc1ccc(OCC(O)COCCCCCF)cc1.
What is the InChIKey of 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol?
The InChIKey is DMIKDABJRBMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO7/c19-8-2-1-3-9-23-12-16(22)13-25-17-4-6-18(7-5-17)26-14-24-11-15(21)10-20/h4-7,15-16,20-22H,1-3,8-14H2.
What are the key properties of 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol?
3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol has a molecular weight of 376.42 g/mol, XLogP of 1.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol is sourced from PubChem (CID 176877657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).