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

C33H45F4NO3Si — CID 77227857

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCOCC3)c1C(O)c1ccc(C(F)(F)F)cc1F)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H45F4NO3Si/c1-19(2)29-28(30(39)22-11-10-21(16-23(22)34)33(35,36)37)26(20-12-14-40-15-13-20)27-24(38-29)17-32(6,7)18-25(27)41-42(8,9)31(3,4)5/h10-12,16,19,25,30,39H,13-15,17-18H2,1-9H3
InChIKeyVFBCTGHNIYKOTJ-UHFFFAOYSA-N
MW607.81 g/mol
LogP9.28
Rot. Bonds6

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

[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol (PubChem CID 77227857) has the molecular formula C33H45F4NO3Si and a molecular weight of 607.81 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol
PubChem CID77227857
Molecular FormulaC33H45F4NO3Si
Molecular Weight607.81 g/mol
Exact Mass607.31
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCOCC3)c1C(O)c1ccc(C(F)(F)F)cc1F)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H45F4NO3Si/c1-19(2)29-28(30(39)22-11-10-21(16-23(22)34)33(35,36)37)26(20-12-14-40-15-13-20)27-24(38-29)17-32(6,7)18-25(27)41-42(8,9)31(3,4)5/h10-12,16,19,25,30,39H,13-15,17-18H2,1-9H3
InChIKeyVFBCTGHNIYKOTJ-UHFFFAOYSA-N
XLogP9.28
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.81
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol (CID 77227857) is [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol is CC(C)c1nc2c(c(C3=CCOCC3)c1C(O)c1ccc(C(F)(F)F)cc1F)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is VFBCTGHNIYKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F4NO3Si/c1-19(2)29-28(30(39)22-11-10-21(16-23(22)34)33(35,36)37)26(20-12-14-40-15-13-20)27-24(38-29)17-32(6,7)18-25(27)41-42(8,9)31(3,4)5/h10-12,16,19,25,30,39H,13-15,17-18H2,1-9H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol?
[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 607.81 g/mol, XLogP of 9.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 77227857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).