4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

C44H45FNO7PSi — CID 21471499

IUPAC4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESCOP(=O)(C#Cc1c(-c2ccc(F)cc2)cc(-c2cccc3c2OCO3)nc1C(C)C)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H45FNO7PSi/c1-30(2)42-36(38(31-20-22-32(45)23-21-31)27-39(46-42)37-18-13-19-40-43(37)52-29-51-40)24-25-54(49,50-6)28-33(26-41(47)48)53-55(44(3,4)5,34-14-9-7-10-15-34)35-16-11-8-12-17-35/h7-23,27,30,33H,26,28-29H2,1-6H3,(H,47,48)
InChIKeyKMCFOIXIBXKCCZ-UHFFFAOYSA-N
MW777.90 g/mol
LogP9.06
Rot. Bonds12

About 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (PubChem CID 21471499) has the molecular formula C44H45FNO7PSi and a molecular weight of 777.90 g/mol. Its IUPAC name is 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
PubChem CID21471499
Molecular FormulaC44H45FNO7PSi
Molecular Weight777.90 g/mol
Exact Mass777.27
IUPAC Name4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESCOP(=O)(C#Cc1c(-c2ccc(F)cc2)cc(-c2cccc3c2OCO3)nc1C(C)C)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H45FNO7PSi/c1-30(2)42-36(38(31-20-22-32(45)23-21-31)27-39(46-42)37-18-13-19-40-43(37)52-29-51-40)24-25-54(49,50-6)28-33(26-41(47)48)53-55(44(3,4)5,34-14-9-7-10-15-34)35-16-11-8-12-17-35/h7-23,27,30,33H,26,28-29H2,1-6H3,(H,47,48)
InChIKeyKMCFOIXIBXKCCZ-UHFFFAOYSA-N
XLogP9.06
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.90
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The IUPAC name of 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (CID 21471499) is 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The canonical SMILES for 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is COP(=O)(C#Cc1c(-c2ccc(F)cc2)cc(-c2cccc3c2OCO3)nc1C(C)C)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The InChIKey is KMCFOIXIBXKCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FNO7PSi/c1-30(2)42-36(38(31-20-22-32(45)23-21-31)27-39(46-42)37-18-13-19-40-43(37)52-29-51-40)24-25-54(49,50-6)28-33(26-41(47)48)53-55(44(3,4)5,34-14-9-7-10-15-34)35-16-11-8-12-17-35/h7-23,27,30,33H,26,28-29H2,1-6H3,(H,47,48).
What are the key properties of 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid has a molecular weight of 777.90 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is sourced from PubChem (CID 21471499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).