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

C21H26FNO2 — CID 118282827

IUPAC4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C21H26FNO2/c1-14(2)25-21-11-16(9-10-20(21)24)8-7-15(3)23-12-17-5-4-6-19(22)18(17)13-23/h4-6,9-11,14-15,24H,7-8,12-13H2,1-3H3/t15-/m1/s1
InChIKeyNPZARRGSHYKXTB-OAHLLOKOSA-N
MW343.44 g/mol
LogP4.66
Rot. Bonds6

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

4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol (PubChem CID 118282827) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
PubChem CID118282827
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C21H26FNO2/c1-14(2)25-21-11-16(9-10-20(21)24)8-7-15(3)23-12-17-5-4-6-19(22)18(17)13-23/h4-6,9-11,14-15,24H,7-8,12-13H2,1-3H3/t15-/m1/s1
InChIKeyNPZARRGSHYKXTB-OAHLLOKOSA-N
XLogP4.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol (CID 118282827) is 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O.
What is the InChIKey of 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The InChIKey is NPZARRGSHYKXTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-14(2)25-21-11-16(9-10-20(21)24)8-7-15(3)23-12-17-5-4-6-19(22)18(17)13-23/h4-6,9-11,14-15,24H,7-8,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol has a molecular weight of 343.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 118282827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).