1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol

C23H48FNO10 — CID 134254442

IUPAC1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol
SMILESCC(N)(CCCOCC(O)COCCO)OCCCC(C)(F)OCCCOCC(O)COCCO
InChIInChI=1S/C23H48FNO10/c1-22(24,34-13-5-11-31-17-21(29)19-33-15-9-27)6-3-12-35-23(2,25)7-4-10-30-16-20(28)18-32-14-8-26/h20-21,26-29H,3-19,25H2,1-2H3
InChIKeyBJKAFRICNHOUSR-UHFFFAOYSA-N
MW517.63 g/mol
LogP0.10
Rot. Bonds26

About 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol

1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol (PubChem CID 134254442) has the molecular formula C23H48FNO10 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol
PubChem CID134254442
Molecular FormulaC23H48FNO10
Molecular Weight517.63 g/mol
Exact Mass517.33
IUPAC Name1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol
SMILESCC(N)(CCCOCC(O)COCCO)OCCCC(C)(F)OCCCOCC(O)COCCO
InChIInChI=1S/C23H48FNO10/c1-22(24,34-13-5-11-31-17-21(29)19-33-15-9-27)6-3-12-35-23(2,25)7-4-10-30-16-20(28)18-32-14-8-26/h20-21,26-29H,3-19,25H2,1-2H3
InChIKeyBJKAFRICNHOUSR-UHFFFAOYSA-N
XLogP0.10
TPSA162.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol
CID 134254438
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;hexakis(rutherfordium)
CID 177273686
4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol
CID 138481957
[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate
CID 90206824
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-methoxypropan-2-ol
CID 88655335
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
5-amino-1-(2-hydroxyethoxy)pentan-2-ol
CID 21493098
4-amino-1-(2-hydroxyethoxy)pentan-2-ol
CID 158045647
1,8-bis[2-(2-hydroxyethoxy)ethoxy]octane-2,7-diol
CID 142397445
1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
CID 161370706
1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
CID 175300111

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol?
The IUPAC name of 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol (CID 134254442) is 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol?
The canonical SMILES for 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol is CC(N)(CCCOCC(O)COCCO)OCCCC(C)(F)OCCCOCC(O)COCCO.
What is the InChIKey of 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol?
The InChIKey is BJKAFRICNHOUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48FNO10/c1-22(24,34-13-5-11-31-17-21(29)19-33-15-9-27)6-3-12-35-23(2,25)7-4-10-30-16-20(28)18-32-14-8-26/h20-21,26-29H,3-19,25H2,1-2H3.
What are the key properties of 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol?
1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol has a molecular weight of 517.63 g/mol, XLogP of 0.10, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol is sourced from PubChem (CID 134254442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).