(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium

C27H24ClNOP+ — CID 178117680

IUPAC(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
SMILESO=c1[nH]cc(C2CC2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C27H23ClNOP/c28-26-25(24(20-16-17-20)18-29-27(26)30)19-31(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,20H,16-17,19H2/p+1
InChIKeyGHGBNIPJLKIONA-UHFFFAOYSA-O
MW444.92 g/mol
LogP5.40
Rot. Bonds6

About (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium

(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium (PubChem CID 178117680) has the molecular formula C27H24ClNOP+ and a molecular weight of 444.92 g/mol. Its IUPAC name is (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
PubChem CID178117680
Molecular FormulaC27H24ClNOP+
Molecular Weight444.92 g/mol
Exact Mass444.13
IUPAC Name(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
SMILESO=c1[nH]cc(C2CC2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C27H23ClNOP/c28-26-25(24(20-16-17-20)18-29-27(26)30)19-31(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,20H,16-17,19H2/p+1
InChIKeyGHGBNIPJLKIONA-UHFFFAOYSA-O
XLogP5.40
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The IUPAC name of (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium (CID 178117680) is (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The canonical SMILES for (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium is O=c1[nH]cc(C2CC2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The InChIKey is GHGBNIPJLKIONA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23ClNOP/c28-26-25(24(20-16-17-20)18-29-27(26)30)19-31(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,20H,16-17,19H2/p+1.
What are the key properties of (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
(3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium has a molecular weight of 444.92 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyclopropyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 178117680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).