4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol

C20H20INO3 — CID 135775650

IUPAC4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@@H]2C=CCO2)c2ccccn2)cc(I)c1O
InChIInChI=1S/C20H20INO3/c1-24-19-13-14(12-17(21)20(19)23)11-15(18-6-2-3-9-22-18)7-8-16-5-4-10-25-16/h2-6,9,11-13,16,23H,7-8,10H2,1H3/b15-11-/t16-/m0/s1
InChIKeyQLZAESKUQGCOFO-QZFKAFNDSA-N
MW449.29 g/mol
LogP4.68
Rot. Bonds6

About 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol

4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 135775650) has the molecular formula C20H20INO3 and a molecular weight of 449.29 g/mol. Its IUPAC name is 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID135775650
Molecular FormulaC20H20INO3
Molecular Weight449.29 g/mol
Exact Mass449.05
IUPAC Name4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@@H]2C=CCO2)c2ccccn2)cc(I)c1O
InChIInChI=1S/C20H20INO3/c1-24-19-13-14(12-17(21)20(19)23)11-15(18-6-2-3-9-22-18)7-8-16-5-4-10-25-16/h2-6,9,11-13,16,23H,7-8,10H2,1H3/b15-11-/t16-/m0/s1
InChIKeyQLZAESKUQGCOFO-QZFKAFNDSA-N
XLogP4.68
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol (CID 135775650) is 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol is COc1cc(/C=C(/CC[C@@H]2C=CCO2)c2ccccn2)cc(I)c1O.
What is the InChIKey of 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is QLZAESKUQGCOFO-QZFKAFNDSA-N. The full InChI is InChI=1S/C20H20INO3/c1-24-19-13-14(12-17(21)20(19)23)11-15(18-6-2-3-9-22-18)7-8-16-5-4-10-25-16/h2-6,9,11-13,16,23H,7-8,10H2,1H3/b15-11-/t16-/m0/s1.
What are the key properties of 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol?
4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 449.29 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 135775650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).