4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol

C23H30FNO2 — CID 118282837

IUPAC4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C23H30FNO2/c1-22(2,3)27-21-13-16(9-10-20(21)26)11-12-23(4,5)25-14-17-7-6-8-19(24)18(17)15-25/h6-10,13,26H,11-12,14-15H2,1-5H3
InChIKeyDOCRCBAANQJZLH-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.44
Rot. Bonds5

About 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol

4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol (PubChem CID 118282837) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol.

Molecular Properties

Compound Name4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol
PubChem CID118282837
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIInChI=1S/C23H30FNO2/c1-22(2,3)27-21-13-16(9-10-20(21)26)11-12-23(4,5)25-14-17-7-6-8-19(24)18(17)15-25/h6-10,13,26H,11-12,14-15H2,1-5H3
InChIKeyDOCRCBAANQJZLH-UHFFFAOYSA-N
XLogP5.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.44
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-[(2-methylpropan-2-yl)oxy]phenol?
The IUPAC name of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol (CID 118282837) is 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol.
What is the SMILES notation for 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
The canonical SMILES for 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol is CC(C)(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-[(2-methylpropan-2-yl)oxy]phenol?
The InChIKey is DOCRCBAANQJZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-22(2,3)27-21-13-16(9-10-20(21)26)11-12-23(4,5)25-14-17-7-6-8-19(24)18(17)15-25/h6-10,13,26H,11-12,14-15H2,1-5H3.
What are the key properties of 4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-[(2-methylpropan-2-yl)oxy]phenol has a molecular weight of 371.50 g/mol, XLogP of 5.44, 5 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-[(2-methylpropan-2-yl)oxy]phenol is sourced from PubChem (CID 118282837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).