tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane

C34H49F2NO2Si — CID 77228096

IUPACtert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1C(c1ccc(C(C)(F)F)cc1)OC31CCCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H49F2NO2Si/c1-21(2)29-27-28(26-24(37-29)19-32(6,7)20-25(26)39-40(9,10)31(3,4)5)34(17-11-12-18-34)38-30(27)22-13-15-23(16-14-22)33(8,35)36/h13-16,21,25,30H,11-12,17-20H2,1-10H3
InChIKeyQOAAJCREUZHPOA-UHFFFAOYSA-N
MW569.85 g/mol
LogP10.24
Rot. Bonds5

About tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane

tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (PubChem CID 77228096) has the molecular formula C34H49F2NO2Si and a molecular weight of 569.85 g/mol. Its IUPAC name is tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
PubChem CID77228096
Molecular FormulaC34H49F2NO2Si
Molecular Weight569.85 g/mol
Exact Mass569.35
IUPAC Nametert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1C(c1ccc(C(C)(F)F)cc1)OC31CCCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H49F2NO2Si/c1-21(2)29-27-28(26-24(37-29)19-32(6,7)20-25(26)39-40(9,10)31(3,4)5)34(17-11-12-18-34)38-30(27)22-13-15-23(16-14-22)33(8,35)36/h13-16,21,25,30H,11-12,17-20H2,1-10H3
InChIKeyQOAAJCREUZHPOA-UHFFFAOYSA-N
XLogP10.24
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.85
LogP ≤ 510.24
H-Bond Donors ≤ 50
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 tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (CID 77228096) is tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is CC(C)c1nc2c(c3c1C(c1ccc(C(C)(F)F)cc1)OC31CCCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The InChIKey is QOAAJCREUZHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F2NO2Si/c1-21(2)29-27-28(26-24(37-29)19-32(6,7)20-25(26)39-40(9,10)31(3,4)5)34(17-11-12-18-34)38-30(27)22-13-15-23(16-14-22)33(8,35)36/h13-16,21,25,30H,11-12,17-20H2,1-10H3.
What are the key properties of tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane has a molecular weight of 569.85 g/mol, XLogP of 10.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 77228096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).