6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

C21H19ClF3NOSi — CID 168947950

IUPAC6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1=O
InChIInChI=1S/C21H19ClF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3
InChIKeyNBTDPMRCTXWXQP-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.73
Rot. Bonds3

About 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (PubChem CID 168947950) has the molecular formula C21H19ClF3NOSi and a molecular weight of 421.92 g/mol. Its IUPAC name is 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
PubChem CID168947950
Molecular FormulaC21H19ClF3NOSi
Molecular Weight421.92 g/mol
Exact Mass421.09
IUPAC Name6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1=O
InChIInChI=1S/C21H19ClF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3
InChIKeyNBTDPMRCTXWXQP-UHFFFAOYSA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one with MolForge

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Related Compounds

2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
5-Chloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440475
5-Chloro-2-cyclohexylisoindole-1,3-dione
CID 4459937
5-Chloro-2-methylisoindolin-1-one
CID 68167721
5-chloro-2-cyclohexyl-3H-isoindol-1-one
CID 135056292
N-(4-Chloro-2-fluorobenzyl)phthalimide
CID 2773636
2-[1-(3-Chloro-4-fluoro-benzoyl)-4-fluoro-piperidin-4-ylmethyl]-isoindole-1,3-dione
CID 10835840
5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
1-[4-Chloro-2-(2-fluorobenzoyl)phenyl]-3-phthalimidopropyne
CID 12878253
2-[(E)-2-(4-chlorophenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 13320094
1-[4-Chloro-2-(2-fluorobenzoyl)phenyl]-3-phthalimidopropane
CID 13556876
2-[1-(3,4-dichlorophenyl)but-3-enyl]-6-fluoro-3-methyl-3H-isoindol-1-one
CID 17877120

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (CID 168947950) is 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is C[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1=O.
What is the InChIKey of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is NBTDPMRCTXWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3.
What are the key properties of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 421.92 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 168947950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).