4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol

C22H28FNO2 — CID 91826734

IUPAC4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C22H28FNO2/c1-15(2)26-21-12-16(8-9-20(21)25)10-11-22(3,4)24-13-17-6-5-7-19(23)18(17)14-24/h5-9,12,15,25H,10-11,13-14H2,1-4H3
InChIKeyCZMKZNSLFDBBJT-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.05
Rot. Bonds6

About 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol

4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol (PubChem CID 91826734) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
PubChem CID91826734
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C22H28FNO2/c1-15(2)26-21-12-16(8-9-20(21)25)10-11-22(3,4)24-13-17-6-5-7-19(23)18(17)14-24/h5-9,12,15,25H,10-11,13-14H2,1-4H3
InChIKeyCZMKZNSLFDBBJT-UHFFFAOYSA-N
XLogP5.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol (CID 91826734) is 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O.
What is the InChIKey of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The InChIKey is CZMKZNSLFDBBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-15(2)26-21-12-16(8-9-20(21)25)10-11-22(3,4)24-13-17-6-5-7-19(23)18(17)14-24/h5-9,12,15,25H,10-11,13-14H2,1-4H3.
What are the key properties of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol has a molecular weight of 357.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 91826734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).