2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine

C21H12FI2NO — CID 21496009

IUPAC2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
SMILESFc1cc(I)c2oc(-c3ccc(/C=C/c4ccccn4)cc3I)cc2c1
InChIInChI=1S/C21H12FI2NO/c22-15-10-14-11-20(26-21(14)19(24)12-15)17-7-5-13(9-18(17)23)4-6-16-3-1-2-8-25-16/h1-12H/b6-4+
InChIKeyHSGCXYCMNBMBIT-GQCTYLIASA-N
MW567.14 g/mol
LogP7.01
Rot. Bonds3

About 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine

2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine (PubChem CID 21496009) has the molecular formula C21H12FI2NO and a molecular weight of 567.14 g/mol. Its IUPAC name is 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine.

Molecular Properties

Compound Name2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
PubChem CID21496009
Molecular FormulaC21H12FI2NO
Molecular Weight567.14 g/mol
Exact Mass566.90
IUPAC Name2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
SMILESFc1cc(I)c2oc(-c3ccc(/C=C/c4ccccn4)cc3I)cc2c1
InChIInChI=1S/C21H12FI2NO/c22-15-10-14-11-20(26-21(14)19(24)12-15)17-7-5-13(9-18(17)23)4-6-16-3-1-2-8-25-16/h1-12H/b6-4+
InChIKeyHSGCXYCMNBMBIT-GQCTYLIASA-N
XLogP7.01
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.14
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Benzofuranyl)pyridine
CID 65590
Inicarone
CID 65811
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
4-(Benzofuran-5-yl)pyridine
CID 69909895
3-(2-Pyridin-2-ylethynyl)xanthen-9-one
CID 24747825
(E)-1-(5-fluoro-2-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 44419406
3-[(5E)-5-(1-benzofuran-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 46837513
3-(4-Fluorophenyl)-2-pyridin-4-ylchromen-4-one
CID 56594665
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
CID 118730709
4-(1-Benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730815

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine?
The IUPAC name of 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine (CID 21496009) is 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine.
What is the SMILES notation for 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine?
The canonical SMILES for 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine is Fc1cc(I)c2oc(-c3ccc(/C=C/c4ccccn4)cc3I)cc2c1.
What is the InChIKey of 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine?
The InChIKey is HSGCXYCMNBMBIT-GQCTYLIASA-N. The full InChI is InChI=1S/C21H12FI2NO/c22-15-10-14-11-20(26-21(14)19(24)12-15)17-7-5-13(9-18(17)23)4-6-16-3-1-2-8-25-16/h1-12H/b6-4+.
What are the key properties of 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine?
2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine has a molecular weight of 567.14 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine is sourced from PubChem (CID 21496009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).