[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol

C29H41F4NO2Si — CID 123899826

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESCc1c2c(nc(C(C)C)c1C(O)c1ccc(C(F)(F)F)c(F)c1)CC(C)(C)CC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H41F4NO2Si/c1-16(2)25-24(26(35)18-11-12-19(20(30)13-18)29(31,32)33)17(3)23-21(34-25)14-28(7,8)15-22(23)36-37(9,10)27(4,5)6/h11-13,16,22,26,35H,14-15H2,1-10H3
InChIKeyZLGDSLGASIRZQJ-UHFFFAOYSA-N
MW539.73 g/mol
LogP8.79
Rot. Bonds5

About [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol

[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol (PubChem CID 123899826) has the molecular formula C29H41F4NO2Si and a molecular weight of 539.73 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
PubChem CID123899826
Molecular FormulaC29H41F4NO2Si
Molecular Weight539.73 g/mol
Exact Mass539.28
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESCc1c2c(nc(C(C)C)c1C(O)c1ccc(C(F)(F)F)c(F)c1)CC(C)(C)CC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H41F4NO2Si/c1-16(2)25-24(26(35)18-11-12-19(20(30)13-18)29(31,32)33)17(3)23-21(34-25)14-28(7,8)15-22(23)36-37(9,10)27(4,5)6/h11-13,16,22,26,35H,14-15H2,1-10H3
InChIKeyZLGDSLGASIRZQJ-UHFFFAOYSA-N
XLogP8.79
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol (CID 123899826) is [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol is Cc1c2c(nc(C(C)C)c1C(O)c1ccc(C(F)(F)F)c(F)c1)CC(C)(C)CC2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is ZLGDSLGASIRZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F4NO2Si/c1-16(2)25-24(26(35)18-11-12-19(20(30)13-18)29(31,32)33)17(3)23-21(34-25)14-28(7,8)15-22(23)36-37(9,10)27(4,5)6/h11-13,16,22,26,35H,14-15H2,1-10H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 539.73 g/mol, XLogP of 8.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 123899826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).