2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride

C24H21Cl4N2O4P — CID 159772358

IUPAC2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride
SMILESCOc1ccc(-c2cc[n+]([O-])cc2)cc1.COc1ccc(-c2ccnc(Cl)c2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H10ClNO.C12H11NO2.Cl3OP/c1-15-11-4-2-9(3-5-11)10-6-7-14-12(13)8-10;1-15-12-4-2-10(3-5-12)11-6-8-13(14)9-7-11;1-5(2,3)4/h2-8H,1H3;2-9H,1H3;
InChIKeyNGGWZXKUVSOHJZ-UHFFFAOYSA-N
MW574.23 g/mol
LogP8.22
Rot. Bonds4

About 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride

2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride (PubChem CID 159772358) has the molecular formula C24H21Cl4N2O4P and a molecular weight of 574.23 g/mol. Its IUPAC name is 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride.

Molecular Properties

Compound Name2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride
PubChem CID159772358
Molecular FormulaC24H21Cl4N2O4P
Molecular Weight574.23 g/mol
Exact Mass572.00
IUPAC Name2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride
SMILESCOc1ccc(-c2cc[n+]([O-])cc2)cc1.COc1ccc(-c2ccnc(Cl)c2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H10ClNO.C12H11NO2.Cl3OP/c1-15-11-4-2-9(3-5-11)10-6-7-14-12(13)8-10;1-15-12-4-2-10(3-5-12)11-6-8-13(14)9-7-11;1-5(2,3)4/h2-8H,1H3;2-9H,1H3;
InChIKeyNGGWZXKUVSOHJZ-UHFFFAOYSA-N
XLogP8.22
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.23
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride?
The IUPAC name of 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride (CID 159772358) is 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride.
What is the SMILES notation for 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride?
The canonical SMILES for 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride is COc1ccc(-c2cc[n+]([O-])cc2)cc1.COc1ccc(-c2ccnc(Cl)c2)cc1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride?
The InChIKey is NGGWZXKUVSOHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO.C12H11NO2.Cl3OP/c1-15-11-4-2-9(3-5-11)10-6-7-14-12(13)8-10;1-15-12-4-2-10(3-5-12)11-6-8-13(14)9-7-11;1-5(2,3)4/h2-8H,1H3;2-9H,1H3;.
What are the key properties of 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride?
2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride has a molecular weight of 574.23 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methoxyphenyl)pyridine;4-(4-methoxyphenyl)-1-oxidopyridin-1-ium;phosphoryl trichloride is sourced from PubChem (CID 159772358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).