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

C30H41F3INO3Si — CID 66761225

IUPAC(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41F3INO3Si/c1-28(2,3)39(6,7)38-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-12-14-37-15-13-18)27(36)19-8-10-20(11-9-19)30(31,32)33/h8-11,18,22,27,36H,12-17H2,1-7H3/t22?,27-/m1/s1
InChIKeyLJSDKAZVGYDHCI-RZIURPKCSA-N
MW675.65 g/mol
LogP8.72
Rot. Bonds5

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

(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 66761225) has the molecular formula C30H41F3INO3Si and a molecular weight of 675.65 g/mol. Its IUPAC name is (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID66761225
Molecular FormulaC30H41F3INO3Si
Molecular Weight675.65 g/mol
Exact Mass675.19
IUPAC Name(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41F3INO3Si/c1-28(2,3)39(6,7)38-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-12-14-37-15-13-18)27(36)19-8-10-20(11-9-19)30(31,32)33/h8-11,18,22,27,36H,12-17H2,1-7H3/t22?,27-/m1/s1
InChIKeyLJSDKAZVGYDHCI-RZIURPKCSA-N
XLogP8.72
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.65
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 66761225) is (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is CC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is LJSDKAZVGYDHCI-RZIURPKCSA-N. The full InChI is InChI=1S/C30H41F3INO3Si/c1-28(2,3)39(6,7)38-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-12-14-37-15-13-18)27(36)19-8-10-20(11-9-19)30(31,32)33/h8-11,18,22,27,36H,12-17H2,1-7H3/t22?,27-/m1/s1.
What are the key properties of (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 675.65 g/mol, XLogP of 8.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).