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

C31H48INO2Si — CID 77227864

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

[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol (PubChem CID 77227864) has the molecular formula C31H48INO2Si and a molecular weight of 621.72 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol.

Molecular Properties

• Compound Name: [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol
• PubChem CID: 77227864
• Molecular Formula: C31H48INO2Si
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.25
• IUPAC Name: [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol
• SMILES: CC(C)Cc1ccc(C(O)c2c(C(C)C)nc3c(c2I)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
• InChI: InChI=1S/C31H48INO2Si/c1-19(2)16-21-12-14-22(15-13-21)29(34)26-27(32)25-23(33-28(26)20(3)4)17-31(8,9)18-24(25)35-36(10,11)30(5,6)7/h12-15,19-20,24,29,34H,16-18H2,1-11H3
• InChIKey: FFEUDWOAPIZCJH-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol?

The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol (CID 77227864) is [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol.

What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol?

The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol is CC(C)Cc1ccc(C(O)c2c(C(C)C)nc3c(c2I)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1.

What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol?

The InChIKey is FFEUDWOAPIZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48INO2Si/c1-19(2)16-21-12-14-22(15-13-21)29(34)26-27(32)25-23(33-28(26)20(3)4)17-31(8,9)18-24(25)35-36(10,11)30(5,6)7/h12-15,19-20,24,29,34H,16-18H2,1-11H3.

What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol?

[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol has a molecular weight of 621.72 g/mol, XLogP of 9.13, 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-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol is sourced from PubChem (CID 77227864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).