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

C25H22ClNOP+ — CID 178117635

IUPAC(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
SMILESCc1c[nH]c(=O)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21ClNOP/c1-19-17-27-25(28)24(26)23(19)18-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/p+1
InChIKeyBTGQBUGPSWBDJZ-UHFFFAOYSA-O
MW418.88 g/mol
LogP4.83
Rot. Bonds5

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

(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium (PubChem CID 178117635) has the molecular formula C25H22ClNOP+ and a molecular weight of 418.88 g/mol. Its IUPAC name is (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
PubChem CID178117635
Molecular FormulaC25H22ClNOP+
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
SMILESCc1c[nH]c(=O)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21ClNOP/c1-19-17-27-25(28)24(26)23(19)18-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/p+1
InChIKeyBTGQBUGPSWBDJZ-UHFFFAOYSA-O
XLogP4.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.83
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-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The IUPAC name of (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium (CID 178117635) is (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The canonical SMILES for (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium is Cc1c[nH]c(=O)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
The InChIKey is BTGQBUGPSWBDJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClNOP/c1-19-17-27-25(28)24(26)23(19)18-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/p+1.
What are the key properties of (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium?
(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium has a molecular weight of 418.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 178117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).