2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole

C21H17ClFN2O+ — CID 91680306

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc[n+](Cc4ccc(F)cc4Cl)c3)nc2c1
InChIInChI=1S/C21H17ClFN2O/c1-13-8-14(2)20-19(9-13)24-21(26-20)16-4-3-7-25(12-16)11-15-5-6-17(23)10-18(15)22/h3-10,12H,11H2,1-2H3/q+1
InChIKeyYPGOEIXDBJIICL-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.24
Rot. Bonds3

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole

2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole (PubChem CID 91680306) has the molecular formula C21H17ClFN2O+ and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole
PubChem CID91680306
Molecular FormulaC21H17ClFN2O+
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc[n+](Cc4ccc(F)cc4Cl)c3)nc2c1
InChIInChI=1S/C21H17ClFN2O/c1-13-8-14(2)20-19(9-13)24-21(26-20)16-4-3-7-25(12-16)11-15-5-6-17(23)10-18(15)22/h3-10,12H,11H2,1-2H3/q+1
InChIKeyYPGOEIXDBJIICL-UHFFFAOYSA-N
XLogP5.24
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680231
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680114
2-[5-bromo-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680271
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
CID 91680173
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680221
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552406
5,7-dimethyl-2-pyridin-4-yl-1,3-benzoxazole
CID 95909923
2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride
CID 91680285
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole (CID 91680306) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2oc(-c3ccc[n+](Cc4ccc(F)cc4Cl)c3)nc2c1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole?
The InChIKey is YPGOEIXDBJIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN2O/c1-13-8-14(2)20-19(9-13)24-21(26-20)16-4-3-7-25(12-16)11-15-5-6-17(23)10-18(15)22/h3-10,12H,11H2,1-2H3/q+1.
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole?
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole has a molecular weight of 367.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 91680306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).