8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one

C36H38F4N4O3Si — CID 91350536

IUPAC8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one
SMILESCCCn1c(-c2cccc(C(F)(F)F)c2)nc2nc(-c3ccc(OCC#CC4C=CC(F)=CC4)cc3)n(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C36H38F4N4O3Si/c1-5-19-43-34(27-9-6-10-28(23-27)36(38,39)40)42-32-31(35(43)45)44(24-46-21-22-48(2,3)4)33(41-32)26-13-17-30(18-14-26)47-20-7-8-25-11-15-29(37)16-12-25/h6,9-11,13-18,23,25H,5,12,19-22,24H2,1-4H3
InChIKeyYCFPCZAUFPBICL-UHFFFAOYSA-N
MW678.80 g/mol
LogP8.48
Rot. Bonds11

About 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one

8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one (PubChem CID 91350536) has the molecular formula C36H38F4N4O3Si and a molecular weight of 678.80 g/mol. Its IUPAC name is 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one.

Molecular Properties

Compound Name8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one
PubChem CID91350536
Molecular FormulaC36H38F4N4O3Si
Molecular Weight678.80 g/mol
Exact Mass678.26
IUPAC Name8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one
SMILESCCCn1c(-c2cccc(C(F)(F)F)c2)nc2nc(-c3ccc(OCC#CC4C=CC(F)=CC4)cc3)n(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C36H38F4N4O3Si/c1-5-19-43-34(27-9-6-10-28(23-27)36(38,39)40)42-32-31(35(43)45)44(24-46-21-22-48(2,3)4)33(41-32)26-13-17-30(18-14-26)47-20-7-8-25-11-15-29(37)16-12-25/h6,9-11,13-18,23,25H,5,12,19-22,24H2,1-4H3
InChIKeyYCFPCZAUFPBICL-UHFFFAOYSA-N
XLogP8.48
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,5-dibromo-2-[3-(1,1-difluoropropyl)phenyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142022669
2-[[2-(3-bromophenyl)-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 22969432
N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]ethanesulfonamide
CID 22969494
8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one
CID 67135123
trimethyl-[2-[[6-phosphoroso-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-1-ium-7-yl]methoxy]ethyl]silane
CID 175903508
2-[[2,5-bis[4-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 46895437
7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3894446
trimethyl-[2-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
CID 59073926
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
2-[(4-fluorocyclohexa-2,4-dien-1-yl)methoxy]ethyl-trimethylsilane
CID 171778876
3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159027206
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The IUPAC name of 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one (CID 91350536) is 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one.
What is the SMILES notation for 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The canonical SMILES for 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one is CCCn1c(-c2cccc(C(F)(F)F)c2)nc2nc(-c3ccc(OCC#CC4C=CC(F)=CC4)cc3)n(COCC[Si](C)(C)C)c2c1=O.
What is the InChIKey of 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The InChIKey is YCFPCZAUFPBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N4O3Si/c1-5-19-43-34(27-9-6-10-28(23-27)36(38,39)40)42-32-31(35(43)45)44(24-46-21-22-48(2,3)4)33(41-32)26-13-17-30(18-14-26)47-20-7-8-25-11-15-29(37)16-12-25/h6,9-11,13-18,23,25H,5,12,19-22,24H2,1-4H3.
What are the key properties of 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one?
8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one has a molecular weight of 678.80 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(4-fluorocyclohexa-2,4-dien-1-yl)prop-2-ynoxy]phenyl]-1-propyl-2-[3-(trifluoromethyl)phenyl]-7-(2-trimethylsilylethoxymethyl)purin-6-one is sourced from PubChem (CID 91350536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).