(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium

C24H28FNO5P+ — CID 19892471

IUPAC(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)c1c(C#CCO[P+](=O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2
InChIInChI=1S/C24H27FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-4,7,12-15H2,1-2H3/p+1
InChIKeyFPMZGNHCNBZTIZ-UHFFFAOYSA-O
MW460.46 g/mol
LogP4.70
Rot. Bonds8

About (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium

(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium (PubChem CID 19892471) has the molecular formula C24H28FNO5P+ and a molecular weight of 460.46 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
PubChem CID19892471
Molecular FormulaC24H28FNO5P+
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)c1c(C#CCO[P+](=O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2
InChIInChI=1S/C24H27FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-4,7,12-15H2,1-2H3/p+1
InChIKeyFPMZGNHCNBZTIZ-UHFFFAOYSA-O
XLogP4.70
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium (CID 19892471) is (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium is CC(C)c1c(C#CCO[P+](=O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is FPMZGNHCNBZTIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-4,7,12-15H2,1-2H3/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium?
(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 460.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 19892471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).