[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium

C41H47FN2O5PSi+ — CID 19106437

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H46FN2O5PSi/c1-30(2)39-37(40(31-23-25-32(42)26-24-31)44(43-39)33-16-9-6-10-17-33)22-15-27-48-50(47)29-34(28-38(45)46)49-51(41(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23-26,30,34H,15,22,27-29H2,1-5H3/p+1
InChIKeyFVNUVVDPRRSJOC-UHFFFAOYSA-O
MW725.89 g/mol
LogP8.91
Rot. Bonds16

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium (PubChem CID 19106437) has the molecular formula C41H47FN2O5PSi+ and a molecular weight of 725.89 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
PubChem CID19106437
Molecular FormulaC41H47FN2O5PSi+
Molecular Weight725.89 g/mol
Exact Mass725.30
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H46FN2O5PSi/c1-30(2)39-37(40(31-23-25-32(42)26-24-31)44(43-39)33-16-9-6-10-17-33)22-15-27-48-50(47)29-34(28-38(45)46)49-51(41(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23-26,30,34H,15,22,27-29H2,1-5H3/p+1
InChIKeyFVNUVVDPRRSJOC-UHFFFAOYSA-O
XLogP8.91
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium (CID 19106437) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium is CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?
The InChIKey is FVNUVVDPRRSJOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H46FN2O5PSi/c1-30(2)39-37(40(31-23-25-32(42)26-24-31)44(43-39)33-16-9-6-10-17-33)22-15-27-48-50(47)29-34(28-38(45)46)49-51(41(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23-26,30,34H,15,22,27-29H2,1-5H3/p+1.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium has a molecular weight of 725.89 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium is sourced from PubChem (CID 19106437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).