[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium

C40H46FNO5PSi+ — CID 19892493

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)c1c(C#CCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C40H45FNO5PSi/c1-29(2)39-35(38(30-21-23-31(41)24-22-30)36-20-12-13-25-42(36)39)19-14-26-46-48(45)28-32(27-37(43)44)47-49(40(3,4)5,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-11,15-18,21-24,29,32H,12-13,20,25-28H2,1-5H3/p+1
InChIKeyDEVIHHPGOCMHHB-UHFFFAOYSA-O
MW698.87 g/mol
LogP8.28
Rot. Bonds12

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium (PubChem CID 19892493) has the molecular formula C40H46FNO5PSi+ and a molecular weight of 698.87 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
PubChem CID19892493
Molecular FormulaC40H46FNO5PSi+
Molecular Weight698.87 g/mol
Exact Mass698.29
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)c1c(C#CCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C40H45FNO5PSi/c1-29(2)39-35(38(30-21-23-31(41)24-22-30)36-20-12-13-25-42(36)39)19-14-26-46-48(45)28-32(27-37(43)44)47-49(40(3,4)5,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-11,15-18,21-24,29,32H,12-13,20,25-28H2,1-5H3/p+1
InChIKeyDEVIHHPGOCMHHB-UHFFFAOYSA-O
XLogP8.28
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium (CID 19892493) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium is CC(C)c1c(C#CCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)cc2)c2n1CCCC2.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is DEVIHHPGOCMHHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H45FNO5PSi/c1-29(2)39-35(38(30-21-23-31(41)24-22-30)36-20-12-13-25-42(36)39)19-14-26-46-48(45)28-32(27-37(43)44)47-49(40(3,4)5,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-11,15-18,21-24,29,32H,12-13,20,25-28H2,1-5H3/p+1.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 698.87 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 19892493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).