methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate

C31H48FNO3Si — CID 22005097

IUPACmethyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C31H48FNO3Si/c1-12-13-14-15-23-27(22-16-17-26(32)24(18-22)30(34)35-9)25(19-36-37(10,11)31(6,7)8)29(21(4)5)33-28(23)20(2)3/h16-18,20-21H,12-15,19H2,1-11H3
InChIKeyOZHCVHLHUOWFMJ-UHFFFAOYSA-N
MW529.81 g/mol
LogP9.18
Rot. Bonds11

About methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate

methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate (PubChem CID 22005097) has the molecular formula C31H48FNO3Si and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate
PubChem CID22005097
Molecular FormulaC31H48FNO3Si
Molecular Weight529.81 g/mol
Exact Mass529.34
IUPAC Namemethyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C31H48FNO3Si/c1-12-13-14-15-23-27(22-16-17-26(32)24(18-22)30(34)35-9)25(19-36-37(10,11)31(6,7)8)29(21(4)5)33-28(23)20(2)3/h16-18,20-21H,12-15,19H2,1-11H3
InChIKeyOZHCVHLHUOWFMJ-UHFFFAOYSA-N
XLogP9.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate with MolForge

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Related Compounds

2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol
CID 22005138
[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 101176924
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
CID 22004982
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-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
CID 54406427
methyl 2-fluoro-5-(2-methyl-1,3-thiazol-5-yl)benzoate
CID 171772821
tert-butyl-[[4-(4-fluorophenyl)-2-methyl-5-pent-1-enyl-6-propan-2-yl-3-pyridinyl]methoxy]-dimethylsilane
CID 67483459
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
CID 22005370
[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol
CID 57198125
methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
CID 142811303

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate (CID 22005097) is methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate is CCCCCc1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The InChIKey is OZHCVHLHUOWFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FNO3Si/c1-12-13-14-15-23-27(22-16-17-26(32)24(18-22)30(34)35-9)25(19-36-37(10,11)31(6,7)8)29(21(4)5)33-28(23)20(2)3/h16-18,20-21H,12-15,19H2,1-11H3.
What are the key properties of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate has a molecular weight of 529.81 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 22005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).