2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol

C39H50FNO2Si — CID 22005138

IUPAC2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol
SMILESCCCCCc1c(C(C)(C)O)nc(C(C)C)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C39H50FNO2Si/c1-9-10-13-22-33-35(29-23-25-30(40)26-24-29)34(36(28(2)3)41-37(33)39(7,8)42)27-43-44(38(4,5)6,31-18-14-11-15-19-31)32-20-16-12-17-21-32/h11-12,14-21,23-26,28,42H,9-10,13,22,27H2,1-8H3
InChIKeyDUXZAPYYWXSQET-UHFFFAOYSA-N
MW611.92 g/mol
LogP9.05
Rot. Bonds12

About 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol

2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol (PubChem CID 22005138) has the molecular formula C39H50FNO2Si and a molecular weight of 611.92 g/mol. Its IUPAC name is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol
PubChem CID22005138
Molecular FormulaC39H50FNO2Si
Molecular Weight611.92 g/mol
Exact Mass611.36
IUPAC Name2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol
SMILESCCCCCc1c(C(C)(C)O)nc(C(C)C)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C39H50FNO2Si/c1-9-10-13-22-33-35(29-23-25-30(40)26-24-29)34(36(28(2)3)41-37(33)39(7,8)42)27-43-44(38(4,5)6,31-18-14-11-15-19-31)32-20-16-12-17-21-32/h11-12,14-21,23-26,28,42H,9-10,13,22,27H2,1-8H3
InChIKeyDUXZAPYYWXSQET-UHFFFAOYSA-N
XLogP9.05
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.92
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[6-(4-fluorophenyl)-2-pyridinyl]methoxy]-diphenylsilane
CID 23370183
4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
CID 22005370
[4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-pentyl-2-propan-2-yl-3-pyridinyl]methanol
CID 22005376
[5-(benzylsulfanylmethyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 20647537
fluoro-(4-fluorophenyl)-[3-(hydroxymethyl)-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]methanol
CID 67483460
tert-butyl-[[4-(4-fluorophenyl)-2-methyl-5-pent-1-enyl-6-propan-2-yl-3-pyridinyl]methoxy]-dimethylsilane
CID 67483459
(E)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]non-3-en-2-ol
CID 56652865
[3-butyl-2-(4-fluorophenyl)-4,6-di(propan-2-yl)phenyl]methanol
CID 22005025
[4-(4-fluorophenyl)-5-(4-methylpentyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005324
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 56984254
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]methanol
CID 11645697

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol (CID 22005138) is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol is CCCCCc1c(C(C)(C)O)nc(C(C)C)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol?
The InChIKey is DUXZAPYYWXSQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FNO2Si/c1-9-10-13-22-33-35(29-23-25-30(40)26-24-29)34(36(28(2)3)41-37(33)39(7,8)42)27-43-44(38(4,5)6,31-18-14-11-15-19-31)32-20-16-12-17-21-32/h11-12,14-21,23-26,28,42H,9-10,13,22,27H2,1-8H3.
What are the key properties of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol?
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol has a molecular weight of 611.92 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 22005138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).