[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)phenyl]methanol

C31H45F2NO2Si — CID 123198429

About [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)phenyl]methanol

[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)phenyl]methanol (PubChem CID 123198429) has the molecular formula C31H45F2NO2Si and a molecular weight of 529.79 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-(1,1-difluoroprop-2-enyl)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-(1,1-difluoroprop-2-enyl)phenyl]methanol
• PubChem CID: 123198429
• Molecular Formula: C31H45F2NO2Si
• Molecular Weight: 529.79 g/mol
• Exact Mass: 529.32
• IUPAC Name: [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)phenyl]methanol
• SMILES: C=CC(F)(F)c1cccc(C(O)c2c(C(C)C)nc3c(c2C)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)c1
• InChI: InChI=1S/C31H45F2NO2Si/c1-12-31(32,33)22-15-13-14-21(16-22)28(35)26-20(4)25-23(34-27(26)19(2)3)17-30(8,9)18-24(25)36-37(10,11)29(5,6)7/h12-16,19,24,28,35H,1,17-18H2,2-11H3
• InChIKey: LEAYBDHQSGCBHK-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.79
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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-(1,1-difluoroprop-2-enyl)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-(1,1-difluoroprop-2-enyl)phenyl]methanol (CID 123198429) is [5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)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-(1,1-difluoroprop-2-enyl)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-(1,1-difluoroprop-2-enyl)phenyl]methanol is C=CC(F)(F)c1cccc(C(O)c2c(C(C)C)nc3c(c2C)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)c1.

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-(1,1-difluoroprop-2-enyl)phenyl]methanol?

The InChIKey is LEAYBDHQSGCBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F2NO2Si/c1-12-31(32,33)22-15-13-14-21(16-22)28(35)26-20(4)25-23(34-27(26)19(2)3)17-30(8,9)18-24(25)36-37(10,11)29(5,6)7/h12-16,19,24,28,35H,1,17-18H2,2-11H3.

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-(1,1-difluoroprop-2-enyl)phenyl]methanol?

[5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[3-(1,1-difluoroprop-2-enyl)phenyl]methanol has a molecular weight of 529.79 g/mol, XLogP of 8.91, 7 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-(1,1-difluoroprop-2-enyl)phenyl]methanol is sourced from PubChem (CID 123198429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).