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

C18H18ClIN2O2 — CID 44567408

IUPAC2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3n(C)cc[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C18H18ClN2O2.HI/c1-20-10-11-21(2)18(20)9-6-14-5-8-16(23-14)13-4-7-17(22-3)15(19)12-13;/h4-12H,1-3H3;1H/q+1;/p-1/b9-6+;
InChIKeyUWHKXABTQYGKSN-MLBSPLJJSA-M
MW456.71 g/mol
LogP0.95
Rot. Bonds4

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

2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (PubChem CID 44567408) has the molecular formula C18H18ClIN2O2 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
PubChem CID44567408
Molecular FormulaC18H18ClIN2O2
Molecular Weight456.71 g/mol
Exact Mass456.01
IUPAC Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3n(C)cc[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C18H18ClN2O2.HI/c1-20-10-11-21(2)18(20)9-6-14-5-8-16(23-14)13-4-7-17(22-3)15(19)12-13;/h4-12H,1-3H3;1H/q+1;/p-1/b9-6+;
InChIKeyUWHKXABTQYGKSN-MLBSPLJJSA-M
XLogP0.95
TPSA31.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.71
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (CID 44567408) is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is COc1ccc(-c2ccc(/C=C/c3n(C)cc[n+]3C)o2)cc1Cl.[I-].
What is the InChIKey of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The InChIKey is UWHKXABTQYGKSN-MLBSPLJJSA-M. The full InChI is InChI=1S/C18H18ClN2O2.HI/c1-20-10-11-21(2)18(20)9-6-14-5-8-16(23-14)13-4-7-17(22-3)15(19)12-13;/h4-12H,1-3H3;1H/q+1;/p-1/b9-6+;.
What are the key properties of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide has a molecular weight of 456.71 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 44567408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).