3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one

C18H19NO2 — CID 166447793

IUPAC3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one
SMILESCCOCC1(c2ccccc2)c2ccccc2C(=O)N1C
InChIInChI=1S/C18H19NO2/c1-3-21-13-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19(18)2/h4-12H,3,13H2,1-2H3
InChIKeyFTSHDEYDKXDGNG-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.05
Rot. Bonds4

About 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one

3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one (PubChem CID 166447793) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one.

Molecular Properties

Compound Name3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one
PubChem CID166447793
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one
SMILESCCOCC1(c2ccccc2)c2ccccc2C(=O)N1C
InChIInChI=1S/C18H19NO2/c1-3-21-13-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19(18)2/h4-12H,3,13H2,1-2H3
InChIKeyFTSHDEYDKXDGNG-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Hydroxy-1-phenylethyl)-1-isoindolinone
CID 3814650
Isoindolinone scaffold, 53
CID 16090405
Phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2875817
2-(1-Benzyl-2-hydroxyethyl)-1-isoindolinone
CID 3749329
3-Phenyl-3-propoxy-2-propylisoindol-1-one
CID 44391777
3-Benzyl-3-hydroxy-2-(tetrahydro-furan-2-ylmethyl)-2,3-dihydro-isoindol-1-one
CID 616008
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044
Methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 229738
Methyl (s)-2-(1,3-dioxoisoindolin-2-yl)-3-phenylpropanoate
CID 7000135
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
Ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 10381776

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one?
The IUPAC name of 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one (CID 166447793) is 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one.
What is the SMILES notation for 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one?
The canonical SMILES for 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one is CCOCC1(c2ccccc2)c2ccccc2C(=O)N1C.
What is the InChIKey of 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one?
The InChIKey is FTSHDEYDKXDGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-21-13-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19(18)2/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one?
3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-2-methyl-3-phenylisoindol-1-one is sourced from PubChem (CID 166447793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).