3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one

C22H21NO2 — CID 71812088

IUPAC3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C22H21NO2/c1-14-12-18-21(19(24)13-14)15(2)23-22(18)17-10-6-7-11-20(17)25-16-8-4-3-5-9-16/h3-11,14,23H,12-13H2,1-2H3
InChIKeyCJTIYLJHCHNPMW-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.55
Rot. Bonds3

About 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one

3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71812088) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71812088
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C22H21NO2/c1-14-12-18-21(19(24)13-14)15(2)23-22(18)17-10-6-7-11-20(17)25-16-8-4-3-5-9-16/h3-11,14,23H,12-13H2,1-2H3
InChIKeyCJTIYLJHCHNPMW-UHFFFAOYSA-N
XLogP5.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one (CID 71812088) is 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CC(C)C2.
What is the InChIKey of 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is CJTIYLJHCHNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-14-12-18-21(19(24)13-14)15(2)23-22(18)17-10-6-7-11-20(17)25-16-8-4-3-5-9-16/h3-11,14,23H,12-13H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 331.42 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71812088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).