2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride

C22H29ClFNO3 — CID 162310143

IUPAC2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1OCCO.Cl
InChIInChI=1S/C22H28FNO3.ClH/c1-22(2,24-14-17-5-6-19(23)13-18(17)15-24)9-8-16-4-7-20(27-11-10-25)21(12-16)26-3;/h4-7,12-13,25H,8-11,14-15H2,1-3H3;1H
InChIKeyZAZIXIBTVNMQJS-UHFFFAOYSA-N
MW409.93 g/mol
LogP4.35
Rot. Bonds8

About 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride

2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride (PubChem CID 162310143) has the molecular formula C22H29ClFNO3 and a molecular weight of 409.93 g/mol. Its IUPAC name is 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride
PubChem CID162310143
Molecular FormulaC22H29ClFNO3
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1OCCO.Cl
InChIInChI=1S/C22H28FNO3.ClH/c1-22(2,24-14-17-5-6-19(23)13-18(17)15-24)9-8-16-4-7-20(27-11-10-25)21(12-16)26-3;/h4-7,12-13,25H,8-11,14-15H2,1-3H3;1H
InChIKeyZAZIXIBTVNMQJS-UHFFFAOYSA-N
XLogP4.35
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The IUPAC name of 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride (CID 162310143) is 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride is COc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1OCCO.Cl.
What is the InChIKey of 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The InChIKey is ZAZIXIBTVNMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3.ClH/c1-22(2,24-14-17-5-6-19(23)13-18(17)15-24)9-8-16-4-7-20(27-11-10-25)21(12-16)26-3;/h4-7,12-13,25H,8-11,14-15H2,1-3H3;1H.
What are the key properties of 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride?
2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride has a molecular weight of 409.93 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride is sourced from PubChem (CID 162310143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).