2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

C19H17ClINO2 — CID 44567406

IUPAC2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3cccc[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C19H17ClNO2.HI/c1-21-12-4-3-5-15(21)7-8-16-9-11-18(23-16)14-6-10-19(22-2)17(20)13-14;/h3-13H,1-2H3;1H/q+1;/p-1/b8-7+;
InChIKeyWTAJGAIHLVXEGT-USRGLUTNSA-M
MW453.71 g/mol
LogP1.61
Rot. Bonds4

About 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 44567406) has the molecular formula C19H17ClINO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID44567406
Molecular FormulaC19H17ClINO2
Molecular Weight453.71 g/mol
Exact Mass453.00
IUPAC Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3cccc[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C19H17ClNO2.HI/c1-21-12-4-3-5-15(21)7-8-16-9-11-18(23-16)14-6-10-19(22-2)17(20)13-14;/h3-13H,1-2H3;1H/q+1;/p-1/b8-7+;
InChIKeyWTAJGAIHLVXEGT-USRGLUTNSA-M
XLogP1.61
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.71
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (CID 44567406) is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is COc1ccc(-c2ccc(/C=C/c3cccc[n+]3C)o2)cc1Cl.[I-].
What is the InChIKey of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is WTAJGAIHLVXEGT-USRGLUTNSA-M. The full InChI is InChI=1S/C19H17ClNO2.HI/c1-21-12-4-3-5-15(21)7-8-16-9-11-18(23-16)14-6-10-19(22-2)17(20)13-14;/h3-13H,1-2H3;1H/q+1;/p-1/b8-7+;.
What are the key properties of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 453.71 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 44567406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).