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

C17H16ClIN2O — CID 44567380

IUPAC2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Cl)cc2)o1.[I-]
InChIInChI=1S/C17H16ClN2O.HI/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13;/h3-12H,1-2H3;1H/q+1;/p-1/b10-8+;
InChIKeyKQFUUSGUBZEXCO-VRTOBVRTSA-M
MW426.69 g/mol
LogP0.94
Rot. Bonds3

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

2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (PubChem CID 44567380) has the molecular formula C17H16ClIN2O and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
PubChem CID44567380
Molecular FormulaC17H16ClIN2O
Molecular Weight426.69 g/mol
Exact Mass426.00
IUPAC Name2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Cl)cc2)o1.[I-]
InChIInChI=1S/C17H16ClN2O.HI/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13;/h3-12H,1-2H3;1H/q+1;/p-1/b10-8+;
InChIKeyKQFUUSGUBZEXCO-VRTOBVRTSA-M
XLogP0.94
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 50.94
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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Related Compounds

2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567231
2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567400
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567408
2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567230
2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567386
1-[2-[(4-Chlorophenyl)methoxy]phenyl]-3-imidazol-1-yl-propan-1-one
CID 71520566
2-{{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethanol
CID 46987557
(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine
CID 99929717
2-[2-[5-(2-Chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
CID 75072348
2-[2-[5-(4-Bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
CID 75072350
2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
CID 10424850
2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
CID 10427586

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (CID 44567380) is 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Cl)cc2)o1.[I-].
What is the InChIKey of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The InChIKey is KQFUUSGUBZEXCO-VRTOBVRTSA-M. The full InChI is InChI=1S/C17H16ClN2O.HI/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13;/h3-12H,1-2H3;1H/q+1;/p-1/b10-8+;.
What are the key properties of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide has a molecular weight of 426.69 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 44567380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).