(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

C27H24FNO5P+ — CID 21471532

IUPAC(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESO=C(O)CC(O)C[P+](=O)OCC#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1
InChIInChI=1S/C27H23FNO5P/c28-21-12-10-18(11-13-21)24-16-25(19-5-2-1-3-6-19)29-27(20-8-9-20)23(24)7-4-14-34-35(33)17-22(30)15-26(31)32/h1-3,5-6,10-13,16,20,22,30H,8-9,14-15,17H2/p+1
InChIKeyXPKAUTBEVFWEIY-UHFFFAOYSA-O
MW492.46 g/mol
LogP5.38
Rot. Bonds9

About (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 21471532) has the molecular formula C27H24FNO5P+ and a molecular weight of 492.46 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
PubChem CID21471532
Molecular FormulaC27H24FNO5P+
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESO=C(O)CC(O)C[P+](=O)OCC#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1
InChIInChI=1S/C27H23FNO5P/c28-21-12-10-18(11-13-21)24-16-25(19-5-2-1-3-6-19)29-27(20-8-9-20)23(24)7-4-14-34-35(33)17-22(30)15-26(31)32/h1-3,5-6,10-13,16,20,22,30H,8-9,14-15,17H2/p+1
InChIKeyXPKAUTBEVFWEIY-UHFFFAOYSA-O
XLogP5.38
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.38
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-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (CID 21471532) is (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is O=C(O)CC(O)C[P+](=O)OCC#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is XPKAUTBEVFWEIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23FNO5P/c28-21-12-10-18(11-13-21)24-16-25(19-5-2-1-3-6-19)29-27(20-8-9-20)23(24)7-4-14-34-35(33)17-22(30)15-26(31)32/h1-3,5-6,10-13,16,20,22,30H,8-9,14-15,17H2/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 492.46 g/mol, XLogP of 5.38, 9 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-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 21471532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).