4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol

C22H28FNO2 — CID 118282877

IUPAC4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1O
InChIInChI=1S/C22H28FNO2/c1-15(2)26-21-11-16(5-8-20(21)25)9-10-22(3,4)24-13-17-6-7-19(23)12-18(17)14-24/h5-8,11-12,15,25H,9-10,13-14H2,1-4H3
InChIKeyJOJIUFHACKTRJS-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.05
Rot. Bonds6

About 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol

4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol (PubChem CID 118282877) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
PubChem CID118282877
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1O
InChIInChI=1S/C22H28FNO2/c1-15(2)26-21-11-16(5-8-20(21)25)9-10-22(3,4)24-13-17-6-7-19(23)12-18(17)14-24/h5-8,11-12,15,25H,9-10,13-14H2,1-4H3
InChIKeyJOJIUFHACKTRJS-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

Analyze 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol with MolForge

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Related Compounds

Erysodine
CID 169017
4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
CID 11783104
Erysovine
CID 5317203
US10207991, Ex. Cpd. No. 28
CID 91826734
US10207991, Ex. Cpd. No. 8
CID 118282956
US10207991, Ex. Cpd. No. 34
CID 118282831
4,5,10,11-Tetrahydro-8,11-dimethoxy-2H-indolo(7a,1-a)isoquinolin-7-ol
CID 622748
2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol
CID 71277007
US10207991, Ex. Cpd. No. 24
CID 118282826
US10207991, Ex. Cpd. No. 26
CID 118282827
US10207991, Ex. Cpd. No. 38
CID 118282836
US10207991, Ex. Cpd. No. 58
CID 118282837

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol (CID 118282877) is 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CCC(C)(C)N2Cc3ccc(F)cc3C2)ccc1O.
What is the InChIKey of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
The InChIKey is JOJIUFHACKTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-15(2)26-21-11-16(5-8-20(21)25)9-10-22(3,4)24-13-17-6-7-19(23)12-18(17)14-24/h5-8,11-12,15,25H,9-10,13-14H2,1-4H3.
What are the key properties of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol?
4-[3-(5-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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 118282877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).