2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one

C18H17NO2 — CID 62022879

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(C(=O)CN2Cc3ccccc3C2=O)cc1C
InChIInChI=1S/C18H17NO2/c1-12-7-8-14(9-13(12)2)17(20)11-19-10-15-5-3-4-6-16(15)18(19)21/h3-9H,10-11H2,1-2H3
InChIKeyUWWYPPXFPKNEEG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds3

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 62022879) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID62022879
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(C(=O)CN2Cc3ccccc3C2=O)cc1C
InChIInChI=1S/C18H17NO2/c1-12-7-8-14(9-13(12)2)17(20)11-19-10-15-5-3-4-6-16(15)18(19)21/h3-9H,10-11H2,1-2H3
InChIKeyUWWYPPXFPKNEEG-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62023062
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62024728
2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
CID 62023811
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]-4H-naphthalen-1-one
CID 19854748
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
CID 142925288
(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
CID 87806330
2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 62025088
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-methylpyridin-2-one
CID 62023817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one (CID 62022879) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one is Cc1ccc(C(=O)CN2Cc3ccccc3C2=O)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is UWWYPPXFPKNEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-8-14(9-13(12)2)17(20)11-19-10-15-5-3-4-6-16(15)18(19)21/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 62022879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).