2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one

C21H23NO2Si — CID 162696519

IUPAC2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one
SMILESCOc1cccc(CN2Cc3ccc(C#C[Si](C)(C)C)cc3C2=O)c1
InChIInChI=1S/C21H23NO2Si/c1-24-19-7-5-6-17(12-19)14-22-15-18-9-8-16(10-11-25(2,3)4)13-20(18)21(22)23/h5-9,12-13H,14-15H2,1-4H3
InChIKeyDNBWKQWSXLUSGM-UHFFFAOYSA-N
MW349.51 g/mol
LogP4.08
Rot. Bonds3

About 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one

2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one (PubChem CID 162696519) has the molecular formula C21H23NO2Si and a molecular weight of 349.51 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one
PubChem CID162696519
Molecular FormulaC21H23NO2Si
Molecular Weight349.51 g/mol
Exact Mass349.15
IUPAC Name2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one
SMILESCOc1cccc(CN2Cc3ccc(C#C[Si](C)(C)C)cc3C2=O)c1
InChIInChI=1S/C21H23NO2Si/c1-24-19-7-5-6-17(12-19)14-22-15-18-9-8-16(10-11-25(2,3)4)13-20(18)21(22)23/h5-9,12-13H,14-15H2,1-4H3
InChIKeyDNBWKQWSXLUSGM-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 134549751
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
2-[[3-(2-methoxyphenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 59512231
1-benzyl-3-hydroxy-4-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 54748179
3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
CID 134549882
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
1-[(3-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-b]pyrazole
CID 166379351

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one (CID 162696519) is 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one is COc1cccc(CN2Cc3ccc(C#C[Si](C)(C)C)cc3C2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one?
The InChIKey is DNBWKQWSXLUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2Si/c1-24-19-7-5-6-17(12-19)14-22-15-18-9-8-16(10-11-25(2,3)4)13-20(18)21(22)23/h5-9,12-13H,14-15H2,1-4H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one?
2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one has a molecular weight of 349.51 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one is sourced from PubChem (CID 162696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).