4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol

C23H32FNO2 — CID 165134918

IUPAC4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol
SMILESCC(C)COc1cc(CCC(C)(C)N2CC3=C(C2)C(F)CC=C3)ccc1O
InChIInChI=1S/C23H32FNO2/c1-16(2)15-27-22-12-17(8-9-21(22)26)10-11-23(3,4)25-13-18-6-5-7-20(24)19(18)14-25/h5-6,8-9,12,16,20,26H,7,10-11,13-15H2,1-4H3
InChIKeyCABVTOSCXWIPTE-UHFFFAOYSA-N
MW373.51 g/mol
LogP5.05
Rot. Bonds7

About 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol

4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol (PubChem CID 165134918) has the molecular formula C23H32FNO2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol.

Molecular Properties

Compound Name4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol
PubChem CID165134918
Molecular FormulaC23H32FNO2
Molecular Weight373.51 g/mol
Exact Mass373.24
IUPAC Name4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol
SMILESCC(C)COc1cc(CCC(C)(C)N2CC3=C(C2)C(F)CC=C3)ccc1O
InChIInChI=1S/C23H32FNO2/c1-16(2)15-27-22-12-17(8-9-21(22)26)10-11-23(3,4)25-13-18-6-5-7-20(24)19(18)14-25/h5-6,8-9,12,16,20,26H,7,10-11,13-15H2,1-4H3
InChIKeyCABVTOSCXWIPTE-UHFFFAOYSA-N
XLogP5.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.51
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-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol?
The IUPAC name of 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol (CID 165134918) is 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol.
What is the SMILES notation for 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol?
The canonical SMILES for 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol is CC(C)COc1cc(CCC(C)(C)N2CC3=C(C2)C(F)CC=C3)ccc1O.
What is the InChIKey of 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol?
The InChIKey is CABVTOSCXWIPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO2/c1-16(2)15-27-22-12-17(8-9-21(22)26)10-11-23(3,4)25-13-18-6-5-7-20(24)19(18)14-25/h5-6,8-9,12,16,20,26H,7,10-11,13-15H2,1-4H3.
What are the key properties of 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol?
4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol has a molecular weight of 373.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol is sourced from PubChem (CID 165134918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).