2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole

C21H26FNO2 — CID 118282831

IUPAC2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole
SMILESCOc1cc2c(cc1OC)CN(C(C)(C)CCc1ccc(F)cc1)C2
InChIInChI=1S/C21H26FNO2/c1-21(2,10-9-15-5-7-18(22)8-6-15)23-13-16-11-19(24-3)20(25-4)12-17(16)14-23/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyFLLIMXCHPPVPAF-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.57
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole

2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole (PubChem CID 118282831) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole
PubChem CID118282831
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole
SMILESCOc1cc2c(cc1OC)CN(C(C)(C)CCc1ccc(F)cc1)C2
InChIInChI=1S/C21H26FNO2/c1-21(2,10-9-15-5-7-18(22)8-6-15)23-13-16-11-19(24-3)20(25-4)12-17(16)14-23/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyFLLIMXCHPPVPAF-UHFFFAOYSA-N
XLogP4.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole (CID 118282831) is 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole is COc1cc2c(cc1OC)CN(C(C)(C)CCc1ccc(F)cc1)C2.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole?
The InChIKey is FLLIMXCHPPVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-21(2,10-9-15-5-7-18(22)8-6-15)23-13-16-11-19(24-3)20(25-4)12-17(16)14-23/h5-8,11-12H,9-10,13-14H2,1-4H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole?
2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole has a molecular weight of 343.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole is sourced from PubChem (CID 118282831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).